ethyl 1-[(4-methoxyphenyl)-(phenylmethoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate

C24H27NO6 — CID 11962061

IUPACethyl 1-[(4-methoxyphenyl)-(phenylmethoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1(C(NC(=O)OCc2ccccc2)c2ccc(OC)cc2)CCCC1=O
InChIInChI=1S/C24H27NO6/c1-3-30-22(27)24(15-7-10-20(24)26)21(18-11-13-19(29-2)14-12-18)25-23(28)31-16-17-8-5-4-6-9-17/h4-6,8-9,11-14,21H,3,7,10,15-16H2,1-2H3,(H,25,28)
InChIKeyHCKPHBKXXOUDIX-UHFFFAOYSA-N
MW425.48 g/mol
LogP3.97
Rot. Bonds8

About ethyl 1-[(4-methoxyphenyl)-(phenylmethoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate

ethyl 1-[(4-methoxyphenyl)-(phenylmethoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate (PubChem CID 11962061) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is ethyl 1-[(4-methoxyphenyl)-(phenylmethoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-methoxyphenyl)-(phenylmethoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate
PubChem CID11962061
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Nameethyl 1-[(4-methoxyphenyl)-(phenylmethoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1(C(NC(=O)OCc2ccccc2)c2ccc(OC)cc2)CCCC1=O
InChIInChI=1S/C24H27NO6/c1-3-30-22(27)24(15-7-10-20(24)26)21(18-11-13-19(29-2)14-12-18)25-23(28)31-16-17-8-5-4-6-9-17/h4-6,8-9,11-14,21H,3,7,10,15-16H2,1-2H3,(H,25,28)
InChIKeyHCKPHBKXXOUDIX-UHFFFAOYSA-N
XLogP3.97
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 1-[(4-methoxyphenyl)-(phenylmethoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (1R)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxocyclohexane-1-carboxylate
CID 135063083
methyl (1R)-1-[(R)-(4-methoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxocyclopentane-1-carboxylate
CID 134835902
ethyl (1R)-1-[(S)-furan-2-yl-(methoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate
CID 102186138
ethyl (1R)-1-[(1R)-2-ethoxycarbonyl-1-(4-methoxyphenyl)prop-2-enyl]-2-oxocyclopentane-1-carboxylate
CID 134963299
ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314
prop-2-enyl N-[(S)-[(1S)-1-acetyl-2-oxocyclopentyl]-phenylmethyl]carbamate
CID 89385109
benzyl 1-(difluoromethyl)-2-oxocyclooctane-1-carboxylate
CID 174994677
benzyl N-[(2S)-2,3-dihydroxy-1-(4-methoxyphenyl)propyl]carbamate
CID 126575938
methyl (1R)-1-[(S)-(3-methylphenyl)-(prop-2-enoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate
CID 89384809
ethyl 1-(phenylmethoxycarbonylaminomethyl)cyclopropane-1-carboxylate
CID 139907855
prop-2-enyl N-[(S)-[1-(2-iodoacetyl)-2-oxocyclopentyl]-phenylmethyl]carbamate
CID 87810858
methyl 3-(4-methoxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 141457843

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-methoxyphenyl)-(phenylmethoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-[(4-methoxyphenyl)-(phenylmethoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate (CID 11962061) is ethyl 1-[(4-methoxyphenyl)-(phenylmethoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-[(4-methoxyphenyl)-(phenylmethoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-[(4-methoxyphenyl)-(phenylmethoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate is CCOC(=O)C1(C(NC(=O)OCc2ccccc2)c2ccc(OC)cc2)CCCC1=O.
What is the InChIKey of ethyl 1-[(4-methoxyphenyl)-(phenylmethoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate?
The InChIKey is HCKPHBKXXOUDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO6/c1-3-30-22(27)24(15-7-10-20(24)26)21(18-11-13-19(29-2)14-12-18)25-23(28)31-16-17-8-5-4-6-9-17/h4-6,8-9,11-14,21H,3,7,10,15-16H2,1-2H3,(H,25,28).
What are the key properties of ethyl 1-[(4-methoxyphenyl)-(phenylmethoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate?
ethyl 1-[(4-methoxyphenyl)-(phenylmethoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate has a molecular weight of 425.48 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-methoxyphenyl)-(phenylmethoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 11962061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).