cis-2-O-tert-butyl 1-O-methyl (1S,2R)-1-[(3-phenylmethoxyphenyl)methyl]cyclopropane-1,2-dicarboxylate;cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(4-methylsulfanylphenyl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;cis-1-O-ethyl 2-O-methyl (1R,2S)-1-[[4-(1,2,3,4-tetrahydroacridin-9-ylmethoxy)phenyl]methyl]cyclopropane-1,2-dicarboxylate;trans-(1S,2S)-2-N-hydroxy-1-(4-phenylmethoxyphenyl)cyclopropane-1,2-dicarboxamide

C93H102N4O19S — CID 159142212

IUPACcis-2-O-tert-butyl 1-O-methyl (1S,2R)-1-[(3-phenylmethoxyphenyl)methyl]cyclopropane-1,2-dicarboxylate;cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(4-methylsulfanylphenyl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;cis-1-O-ethyl 2-O-methyl (1R,2S)-1-[[4-(1,2,3,4-tetrahydroacridin-9-ylmethoxy)phenyl]methyl]cyclopropane-1,2-dicarboxylate;trans-(1S,2S)-2-N-hydroxy-1-(4-phenylmethoxyphenyl)cyclopropane-1,2-dicarboxamide
SMILESCCOC(=O)[C@@]1(Cc2ccc(OCc3c4c(nc5ccccc35)CCCC4)cc2)C[C@@H]1C(=O)OC.CCOC(=O)[C@@]1(Cc2ccc(OCc3ccc(SC)cc3)cc2)C[C@@H]1C(=O)NO.COC(=O)[C@]1(Cc2cccc(OCc3ccccc3)c2)C[C@H]1C(=O)OC(C)(C)C.NC(=O)[C@@]1(c2ccc(OCc3ccccc3)cc2)C[C@@H]1C(=O)NO
InChIInChI=1S/C29H31NO5.C24H28O5.C22H25NO5S.C18H18N2O4/c1-3-34-28(32)29(17-24(29)27(31)33-2)16-19-12-14-20(15-13-19)35-18-23-21-8-4-6-10-25(21)30-26-11-7-5-9-22(23)26;1-23(2,3)29-21(25)20-15-24(20,22(26)27-4)14-18-11-8-12-19(13-18)28-16-17-9-6-5-7-10-17;1-3-27-21(25)22(13-19(22)20(24)23-26)12-15-4-8-17(9-5-15)28-14-16-6-10-18(29-2)11-7-16;19-17(22)18(10-15(18)16(21)20-23)13-6-8-14(9-7-13)24-11-12-4-2-1-3-5-12/h4,6,8,10,12-15,24H,3,5,7,9,11,16-18H2,1-2H3;5-13,20H,14-16H2,1-4H3;4-11,19,26H,3,12-14H2,1-2H3,(H,23,24);1-9,15,23H,10-11H2,(H2,19,22)(H,20,21)/t24-,29+;20-,24+;19-,22+;15-,18-/m1011/s1
InChIKeyKIFOVDYHUZXYAN-TYBXEZDOSA-N
MW1611.91 g/mol
LogP14.43
Rot. Bonds30

About cis-2-O-tert-butyl 1-O-methyl (1S,2R)-1-[(3-phenylmethoxyphenyl)methyl]cyclopropane-1,2-dicarboxylate;cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(4-methylsulfanylphenyl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;cis-1-O-ethyl 2-O-methyl (1R,2S)-1-[[4-(1,2,3,4-tetrahydroacridin-9-ylmethoxy)phenyl]methyl]cyclopropane-1,2-dicarboxylate;trans-(1S,2S)-2-N-hydroxy-1-(4-phenylmethoxyphenyl)cyclopropane-1,2-dicarboxamide

cis-2-O-tert-butyl 1-O-methyl (1S,2R)-1-[(3-phenylmethoxyphenyl)methyl]cyclopropane-1,2-dicarboxylate;cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(4-methylsulfanylphenyl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;cis-1-O-ethyl 2-O-methyl (1R,2S)-1-[[4-(1,2,3,4-tetrahydroacridin-9-ylmethoxy)phenyl]methyl]cyclopropane-1,2-dicarboxylate;trans-(1S,2S)-2-N-hydroxy-1-(4-phenylmethoxyphenyl)cyclopropane-1,2-dicarboxamide (PubChem CID 159142212) has the molecular formula C93H102N4O19S and a molecular weight of 1611.91 g/mol. Its IUPAC name is cis-2-O-tert-butyl 1-O-methyl (1S,2R)-1-[(3-phenylmethoxyphenyl)methyl]cyclopropane-1,2-dicarboxylate;cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(4-methylsulfanylphenyl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;cis-1-O-ethyl 2-O-methyl (1R,2S)-1-[[4-(1,2,3,4-tetrahydroacridin-9-ylmethoxy)phenyl]methyl]cyclopropane-1,2-dicarboxylate;trans-(1S,2S)-2-N-hydroxy-1-(4-phenylmethoxyphenyl)cyclopropane-1,2-dicarboxamide.

Molecular Properties

Compound Namecis-2-O-tert-butyl 1-O-methyl (1S,2R)-1-[(3-phenylmethoxyphenyl)methyl]cyclopropane-1,2-dicarboxylate;cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(4-methylsulfanylphenyl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;cis-1-O-ethyl 2-O-methyl (1R,2S)-1-[[4-(1,2,3,4-tetrahydroacridin-9-ylmethoxy)phenyl]methyl]cyclopropane-1,2-dicarboxylate;trans-(1S,2S)-2-N-hydroxy-1-(4-phenylmethoxyphenyl)cyclopropane-1,2-dicarboxamide
PubChem CID159142212
Molecular FormulaC93H102N4O19S
Molecular Weight1611.91 g/mol
Exact Mass1610.69
IUPAC Namecis-2-O-tert-butyl 1-O-methyl (1S,2R)-1-[(3-phenylmethoxyphenyl)methyl]cyclopropane-1,2-dicarboxylate;cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(4-methylsulfanylphenyl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;cis-1-O-ethyl 2-O-methyl (1R,2S)-1-[[4-(1,2,3,4-tetrahydroacridin-9-ylmethoxy)phenyl]methyl]cyclopropane-1,2-dicarboxylate;trans-(1S,2S)-2-N-hydroxy-1-(4-phenylmethoxyphenyl)cyclopropane-1,2-dicarboxamide
SMILESCCOC(=O)[C@@]1(Cc2ccc(OCc3c4c(nc5ccccc35)CCCC4)cc2)C[C@@H]1C(=O)OC.CCOC(=O)[C@@]1(Cc2ccc(OCc3ccc(SC)cc3)cc2)C[C@@H]1C(=O)NO.COC(=O)[C@]1(Cc2cccc(OCc3ccccc3)c2)C[C@H]1C(=O)OC(C)(C)C.NC(=O)[C@@]1(c2ccc(OCc3ccccc3)cc2)C[C@@H]1C(=O)NO
InChIInChI=1S/C29H31NO5.C24H28O5.C22H25NO5S.C18H18N2O4/c1-3-34-28(32)29(17-24(29)27(31)33-2)16-19-12-14-20(15-13-19)35-18-23-21-8-4-6-10-25(21)30-26-11-7-5-9-22(23)26;1-23(2,3)29-21(25)20-15-24(20,22(26)27-4)14-18-11-8-12-19(13-18)28-16-17-9-6-5-7-10-17;1-3-27-21(25)22(13-19(22)20(24)23-26)12-15-4-8-17(9-5-15)28-14-16-6-10-18(29-2)11-7-16;19-17(22)18(10-15(18)16(21)20-23)13-6-8-14(9-7-13)24-11-12-4-2-1-3-5-12/h4,6,8,10,12-15,24H,3,5,7,9,11,16-18H2,1-2H3;5-13,20H,14-16H2,1-4H3;4-11,19,26H,3,12-14H2,1-2H3,(H,23,24);1-9,15,23H,10-11H2,(H2,19,22)(H,20,21)/t24-,29+;20-,24+;19-,22+;15-,18-/m1011/s1
InChIKeyKIFOVDYHUZXYAN-TYBXEZDOSA-N
XLogP14.43
TPSA323.06 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds30
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001611.91
LogP ≤ 514.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze cis-2-O-tert-butyl 1-O-methyl (1S,2R)-1-[(3-phenylmethoxyphenyl)methyl]cyclopropane-1,2-dicarboxylate;cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(4-methylsulfanylphenyl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;cis-1-O-ethyl 2-O-methyl (1R,2S)-1-[[4-(1,2,3,4-tetrahydroacridin-9-ylmethoxy)phenyl]methyl]cyclopropane-1,2-dicarboxylate;trans-(1S,2S)-2-N-hydroxy-1-(4-phenylmethoxyphenyl)cyclopropane-1,2-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-2-O-tert-butyl 1-O-methyl (1S,2R)-1-[(3-phenylmethoxyphenyl)methyl]cyclopropane-1,2-dicarboxylate;cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(4-methylsulfanylphenyl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;cis-1-O-ethyl 2-O-methyl (1R,2S)-1-[[4-(1,2,3,4-tetrahydroacridin-9-ylmethoxy)phenyl]methyl]cyclopropane-1,2-dicarboxylate;trans-(1S,2S)-2-N-hydroxy-1-(4-phenylmethoxyphenyl)cyclopropane-1,2-dicarboxamide?
The IUPAC name of cis-2-O-tert-butyl 1-O-methyl (1S,2R)-1-[(3-phenylmethoxyphenyl)methyl]cyclopropane-1,2-dicarboxylate;cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(4-methylsulfanylphenyl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;cis-1-O-ethyl 2-O-methyl (1R,2S)-1-[[4-(1,2,3,4-tetrahydroacridin-9-ylmethoxy)phenyl]methyl]cyclopropane-1,2-dicarboxylate;trans-(1S,2S)-2-N-hydroxy-1-(4-phenylmethoxyphenyl)cyclopropane-1,2-dicarboxamide (CID 159142212) is cis-2-O-tert-butyl 1-O-methyl (1S,2R)-1-[(3-phenylmethoxyphenyl)methyl]cyclopropane-1,2-dicarboxylate;cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(4-methylsulfanylphenyl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;cis-1-O-ethyl 2-O-methyl (1R,2S)-1-[[4-(1,2,3,4-tetrahydroacridin-9-ylmethoxy)phenyl]methyl]cyclopropane-1,2-dicarboxylate;trans-(1S,2S)-2-N-hydroxy-1-(4-phenylmethoxyphenyl)cyclopropane-1,2-dicarboxamide.
What is the SMILES notation for cis-2-O-tert-butyl 1-O-methyl (1S,2R)-1-[(3-phenylmethoxyphenyl)methyl]cyclopropane-1,2-dicarboxylate;cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(4-methylsulfanylphenyl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;cis-1-O-ethyl 2-O-methyl (1R,2S)-1-[[4-(1,2,3,4-tetrahydroacridin-9-ylmethoxy)phenyl]methyl]cyclopropane-1,2-dicarboxylate;trans-(1S,2S)-2-N-hydroxy-1-(4-phenylmethoxyphenyl)cyclopropane-1,2-dicarboxamide?
The canonical SMILES for cis-2-O-tert-butyl 1-O-methyl (1S,2R)-1-[(3-phenylmethoxyphenyl)methyl]cyclopropane-1,2-dicarboxylate;cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(4-methylsulfanylphenyl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;cis-1-O-ethyl 2-O-methyl (1R,2S)-1-[[4-(1,2,3,4-tetrahydroacridin-9-ylmethoxy)phenyl]methyl]cyclopropane-1,2-dicarboxylate;trans-(1S,2S)-2-N-hydroxy-1-(4-phenylmethoxyphenyl)cyclopropane-1,2-dicarboxamide is CCOC(=O)[C@@]1(Cc2ccc(OCc3c4c(nc5ccccc35)CCCC4)cc2)C[C@@H]1C(=O)OC.CCOC(=O)[C@@]1(Cc2ccc(OCc3ccc(SC)cc3)cc2)C[C@@H]1C(=O)NO.COC(=O)[C@]1(Cc2cccc(OCc3ccccc3)c2)C[C@H]1C(=O)OC(C)(C)C.NC(=O)[C@@]1(c2ccc(OCc3ccccc3)cc2)C[C@@H]1C(=O)NO.
What is the InChIKey of cis-2-O-tert-butyl 1-O-methyl (1S,2R)-1-[(3-phenylmethoxyphenyl)methyl]cyclopropane-1,2-dicarboxylate;cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(4-methylsulfanylphenyl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;cis-1-O-ethyl 2-O-methyl (1R,2S)-1-[[4-(1,2,3,4-tetrahydroacridin-9-ylmethoxy)phenyl]methyl]cyclopropane-1,2-dicarboxylate;trans-(1S,2S)-2-N-hydroxy-1-(4-phenylmethoxyphenyl)cyclopropane-1,2-dicarboxamide?
The InChIKey is KIFOVDYHUZXYAN-TYBXEZDOSA-N. The full InChI is InChI=1S/C29H31NO5.C24H28O5.C22H25NO5S.C18H18N2O4/c1-3-34-28(32)29(17-24(29)27(31)33-2)16-19-12-14-20(15-13-19)35-18-23-21-8-4-6-10-25(21)30-26-11-7-5-9-22(23)26;1-23(2,3)29-21(25)20-15-24(20,22(26)27-4)14-18-11-8-12-19(13-18)28-16-17-9-6-5-7-10-17;1-3-27-21(25)22(13-19(22)20(24)23-26)12-15-4-8-17(9-5-15)28-14-16-6-10-18(29-2)11-7-16;19-17(22)18(10-15(18)16(21)20-23)13-6-8-14(9-7-13)24-11-12-4-2-1-3-5-12/h4,6,8,10,12-15,24H,3,5,7,9,11,16-18H2,1-2H3;5-13,20H,14-16H2,1-4H3;4-11,19,26H,3,12-14H2,1-2H3,(H,23,24);1-9,15,23H,10-11H2,(H2,19,22)(H,20,21)/t24-,29+;20-,24+;19-,22+;15-,18-/m1011/s1.
What are the key properties of cis-2-O-tert-butyl 1-O-methyl (1S,2R)-1-[(3-phenylmethoxyphenyl)methyl]cyclopropane-1,2-dicarboxylate;cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(4-methylsulfanylphenyl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;cis-1-O-ethyl 2-O-methyl (1R,2S)-1-[[4-(1,2,3,4-tetrahydroacridin-9-ylmethoxy)phenyl]methyl]cyclopropane-1,2-dicarboxylate;trans-(1S,2S)-2-N-hydroxy-1-(4-phenylmethoxyphenyl)cyclopropane-1,2-dicarboxamide?
cis-2-O-tert-butyl 1-O-methyl (1S,2R)-1-[(3-phenylmethoxyphenyl)methyl]cyclopropane-1,2-dicarboxylate;cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(4-methylsulfanylphenyl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;cis-1-O-ethyl 2-O-methyl (1R,2S)-1-[[4-(1,2,3,4-tetrahydroacridin-9-ylmethoxy)phenyl]methyl]cyclopropane-1,2-dicarboxylate;trans-(1S,2S)-2-N-hydroxy-1-(4-phenylmethoxyphenyl)cyclopropane-1,2-dicarboxamide has a molecular weight of 1611.91 g/mol, XLogP of 14.43, 30 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for cis-2-O-tert-butyl 1-O-methyl (1S,2R)-1-[(3-phenylmethoxyphenyl)methyl]cyclopropane-1,2-dicarboxylate;cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(4-methylsulfanylphenyl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;cis-1-O-ethyl 2-O-methyl (1R,2S)-1-[[4-(1,2,3,4-tetrahydroacridin-9-ylmethoxy)phenyl]methyl]cyclopropane-1,2-dicarboxylate;trans-(1S,2S)-2-N-hydroxy-1-(4-phenylmethoxyphenyl)cyclopropane-1,2-dicarboxamide is sourced from PubChem (CID 159142212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).