cis-methyl (1R,2S)-1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate

C20H19Cl2NO5 — CID 24799782

IUPACcis-methyl (1R,2S)-1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C[C@@H]1C(=O)NO
InChIInChI=1S/C20H19Cl2NO5/c1-27-19(25)20(10-15(20)18(24)23-26)9-12-2-5-14(6-3-12)28-11-13-4-7-16(21)17(22)8-13/h2-8,15,26H,9-11H2,1H3,(H,23,24)/t15-,20+/m1/s1
InChIKeyNUJFJWLOHBNAHZ-QRWLVFNGSA-N
MW424.28 g/mol
LogP3.80
Rot. Bonds7

About cis-methyl (1R,2S)-1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate

cis-methyl (1R,2S)-1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate (PubChem CID 24799782) has the molecular formula C20H19Cl2NO5 and a molecular weight of 424.28 g/mol. Its IUPAC name is cis-methyl (1R,2S)-1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2S)-1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
PubChem CID24799782
Molecular FormulaC20H19Cl2NO5
Molecular Weight424.28 g/mol
Exact Mass423.06
IUPAC Namecis-methyl (1R,2S)-1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C[C@@H]1C(=O)NO
InChIInChI=1S/C20H19Cl2NO5/c1-27-19(25)20(10-15(20)18(24)23-26)9-12-2-5-14(6-3-12)28-11-13-4-7-16(21)17(22)8-13/h2-8,15,26H,9-11H2,1H3,(H,23,24)/t15-,20+/m1/s1
InChIKeyNUJFJWLOHBNAHZ-QRWLVFNGSA-N
XLogP3.80
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.28
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,2R)-1-{3-[(4-chlorophenyl)methoxy]phenyl}-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
CID 10237300
methyl (1R,2S)-1-({4-[(2-chlorophenyl)methoxy]phenyl}methyl)-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
CID 24799951
methyl (1R,2S)-1-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
CID 24799956
methyl (1R,2R)-1-{3-[(3,4-dichlorophenyl)methoxy]phenyl}-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
CID 24801010
methyl (1R,2S)-1-{[4-(benzyloxy)phenyl]methyl}-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
CID 24860419
ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[(4-phenoxyphenyl)methyl]cyclopropane-1-carboxylate
CID 24799954
methyl (1R,2S)-1-{[4-(cyclohexylmethoxy)phenyl]methyl}-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
CID 24799955
Methyl 2-(hydroxycarbamoyl)-1-[(4-phenylmethoxyphenyl)methyl]cyclopropane-1-carboxylate
CID 11674794
Methyl 2-(hydroxycarbamoyl)-1-[(3-phenylmethoxyphenyl)methyl]cyclopropane-1-carboxylate
CID 20748738
Ethyl 2-(hydroxycarbamoyl)-1-(4-phenylmethoxyphenyl)cyclopropane-1-carboxylate
CID 20748648
cis-methyl (1S,2R)-2-(hydroxycarbamoyl)-1-[(3-phenylmethoxyphenyl)methyl]cyclopropane-1-carboxylate
CID 24800477
trans-(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbamoyl]-1-(4-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid
CID 57880385

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2S)-1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2S)-1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate (CID 24799782) is cis-methyl (1R,2S)-1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2S)-1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2S)-1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate is COC(=O)[C@@]1(Cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C[C@@H]1C(=O)NO.
What is the InChIKey of cis-methyl (1R,2S)-1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate?
The InChIKey is NUJFJWLOHBNAHZ-QRWLVFNGSA-N. The full InChI is InChI=1S/C20H19Cl2NO5/c1-27-19(25)20(10-15(20)18(24)23-26)9-12-2-5-14(6-3-12)28-11-13-4-7-16(21)17(22)8-13/h2-8,15,26H,9-11H2,1H3,(H,23,24)/t15-,20+/m1/s1.
What are the key properties of cis-methyl (1R,2S)-1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate?
cis-methyl (1R,2S)-1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate has a molecular weight of 424.28 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2S)-1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 24799782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).