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

C21H23NO6 — CID 59978658

IUPACcis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-(3-methoxyphenoxy)phenyl]methyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccc(Oc3cccc(OC)c3)cc2)C[C@@H]1C(=O)NO
InChIInChI=1S/C21H23NO6/c1-3-27-20(24)21(13-18(21)19(23)22-25)12-14-7-9-15(10-8-14)28-17-6-4-5-16(11-17)26-2/h4-11,18,25H,3,12-13H2,1-2H3,(H,22,23)/t18-,21+/m1/s1
InChIKeyODWSBLQFNRQNDF-NQIIRXRSSA-N
MW385.42 g/mol
LogP3.10
Rot. Bonds8

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

cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-(3-methoxyphenoxy)phenyl]methyl]cyclopropane-1-carboxylate (PubChem CID 59978658) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-(3-methoxyphenoxy)phenyl]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-(3-methoxyphenoxy)phenyl]methyl]cyclopropane-1-carboxylate
PubChem CID59978658
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Namecis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-(3-methoxyphenoxy)phenyl]methyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccc(Oc3cccc(OC)c3)cc2)C[C@@H]1C(=O)NO
InChIInChI=1S/C21H23NO6/c1-3-27-20(24)21(13-18(21)19(23)22-25)12-14-7-9-15(10-8-14)28-17-6-4-5-16(11-17)26-2/h4-11,18,25H,3,12-13H2,1-2H3,(H,22,23)/t18-,21+/m1/s1
InChIKeyODWSBLQFNRQNDF-NQIIRXRSSA-N
XLogP3.10
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

cis-ethyl (1R,2S)-1-[[4-(3,5-dichlorophenoxy)phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
CID 59978678
cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-hydroxy-3-(naphthalen-2-ylmethyl)phenyl]methyl]cyclopropane-1-carboxylate
CID 59978412
cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate
CID 59978551
ethyl (1R)-2-(hydroxycarbamoyl)-1-[[4-hydroxy-3-(1-naphthalen-1-ylethyl)phenyl]methyl]cyclopropane-1-carboxylate
CID 142258837
methyl 1-[[4-[(3,5-dichlorophenyl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
CID 20748756
cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(2-pyridin-3-ylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate
CID 44581112
methyl 1-[[4-(cyclohexylmethoxy)phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
CID 20748765
methyl 2-(hydroxycarbamoyl)-1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]cyclopropane-1-carboxylate
CID 20748808
cis-methyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]cyclopropane-1-carboxylate
CID 59978369
ethyl 2-[(2,4-dimethoxyphenyl)methyl-[(4-methoxyphenyl)methoxy]carbamoyl]-1-[(4-hydroxyphenyl)methyl]cyclopropane-1-carboxylate
CID 20748654
2-N-hydroxy-1-N-[(4-methoxyphenyl)methyl]-1-[(4-phenylmethoxyphenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 20748512
cis-ethyl (1R,2S)-2-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoyl]-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate
CID 59978458

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-(3-methoxyphenoxy)phenyl]methyl]cyclopropane-1-carboxylate?
The IUPAC name of cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-(3-methoxyphenoxy)phenyl]methyl]cyclopropane-1-carboxylate (CID 59978658) is cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-(3-methoxyphenoxy)phenyl]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-(3-methoxyphenoxy)phenyl]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-(3-methoxyphenoxy)phenyl]methyl]cyclopropane-1-carboxylate is CCOC(=O)[C@@]1(Cc2ccc(Oc3cccc(OC)c3)cc2)C[C@@H]1C(=O)NO.
What is the InChIKey of cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-(3-methoxyphenoxy)phenyl]methyl]cyclopropane-1-carboxylate?
The InChIKey is ODWSBLQFNRQNDF-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H23NO6/c1-3-27-20(24)21(13-18(21)19(23)22-25)12-14-7-9-15(10-8-14)28-17-6-4-5-16(11-17)26-2/h4-11,18,25H,3,12-13H2,1-2H3,(H,22,23)/t18-,21+/m1/s1.
What are the key properties of cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-(3-methoxyphenoxy)phenyl]methyl]cyclopropane-1-carboxylate?
cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-(3-methoxyphenoxy)phenyl]methyl]cyclopropane-1-carboxylate has a molecular weight of 385.42 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-(3-methoxyphenoxy)phenyl]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 59978658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).