ethyl (1S)-1-[(methoxycarbonylamino)-phenylmethyl]-2-oxocyclopentane-1-carboxylate

C17H21NO5 — CID 16759086

IUPACethyl (1S)-1-[(methoxycarbonylamino)-phenylmethyl]-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)[C@]1(C(NC(=O)OC)c2ccccc2)CCCC1=O
InChIInChI=1S/C17H21NO5/c1-3-23-15(20)17(11-7-10-13(17)19)14(18-16(21)22-2)12-8-5-4-6-9-12/h4-6,8-9,14H,3,7,10-11H2,1-2H3,(H,18,21)/t14?,17-/m1/s1
InChIKeyCAZFEKLDBIFYMD-FBMWCMRBSA-N
MW319.36 g/mol
LogP2.39
Rot. Bonds5

About ethyl (1S)-1-[(methoxycarbonylamino)-phenylmethyl]-2-oxocyclopentane-1-carboxylate

ethyl (1S)-1-[(methoxycarbonylamino)-phenylmethyl]-2-oxocyclopentane-1-carboxylate (PubChem CID 16759086) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is ethyl (1S)-1-[(methoxycarbonylamino)-phenylmethyl]-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-1-[(methoxycarbonylamino)-phenylmethyl]-2-oxocyclopentane-1-carboxylate
PubChem CID16759086
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Nameethyl (1S)-1-[(methoxycarbonylamino)-phenylmethyl]-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)[C@]1(C(NC(=O)OC)c2ccccc2)CCCC1=O
InChIInChI=1S/C17H21NO5/c1-3-23-15(20)17(11-7-10-13(17)19)14(18-16(21)22-2)12-8-5-4-6-9-12/h4-6,8-9,14H,3,7,10-11H2,1-2H3,(H,18,21)/t14?,17-/m1/s1
InChIKeyCAZFEKLDBIFYMD-FBMWCMRBSA-N
XLogP2.39
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1R)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxocyclohexane-1-carboxylate
CID 135063083
ethyl 1-[(4-methoxyphenyl)-(phenylmethoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate
CID 11962061
ethyl (1R)-1-[(S)-furan-2-yl-(methoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate
CID 102186138
prop-2-enyl N-[(S)-[(1S)-1-acetyl-2-oxocyclopentyl]-phenylmethyl]carbamate
CID 89385109
methyl N-[[(1S)-1-acetyl-2-oxocyclopentyl]-(3-methylphenyl)methyl]carbamate
CID 16759010
methyl (1R)-1-[(S)-(3-methylphenyl)-(prop-2-enoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate
CID 89384809
prop-2-enyl N-[(S)-[1-(2-iodoacetyl)-2-oxocyclopentyl]-phenylmethyl]carbamate
CID 87810858
methyl (1R)-1-[(R)-(4-methoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxocyclopentane-1-carboxylate
CID 134835902
methyl (1R)-1-[(R)-(4-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxocyclopentane-1-carboxylate
CID 135064302
ethyl (1R)-2-oxo-1-[(2R)-3-oxo-2-phenylbutyl]cyclopentane-1-carboxylate
CID 10804320
tert-butyl (1S)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[3-(trifluoromethyl)phenyl]methyl]-2-oxocyclopentane-1-carboxylate
CID 46855704
ethyl 1-anilino-2-oxocyclopentane-1-carboxylate
CID 122404130

Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-1-[(methoxycarbonylamino)-phenylmethyl]-2-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl (1S)-1-[(methoxycarbonylamino)-phenylmethyl]-2-oxocyclopentane-1-carboxylate (CID 16759086) is ethyl (1S)-1-[(methoxycarbonylamino)-phenylmethyl]-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (1S)-1-[(methoxycarbonylamino)-phenylmethyl]-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl (1S)-1-[(methoxycarbonylamino)-phenylmethyl]-2-oxocyclopentane-1-carboxylate is CCOC(=O)[C@]1(C(NC(=O)OC)c2ccccc2)CCCC1=O.
What is the InChIKey of ethyl (1S)-1-[(methoxycarbonylamino)-phenylmethyl]-2-oxocyclopentane-1-carboxylate?
The InChIKey is CAZFEKLDBIFYMD-FBMWCMRBSA-N. The full InChI is InChI=1S/C17H21NO5/c1-3-23-15(20)17(11-7-10-13(17)19)14(18-16(21)22-2)12-8-5-4-6-9-12/h4-6,8-9,14H,3,7,10-11H2,1-2H3,(H,18,21)/t14?,17-/m1/s1.
What are the key properties of ethyl (1S)-1-[(methoxycarbonylamino)-phenylmethyl]-2-oxocyclopentane-1-carboxylate?
ethyl (1S)-1-[(methoxycarbonylamino)-phenylmethyl]-2-oxocyclopentane-1-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S)-1-[(methoxycarbonylamino)-phenylmethyl]-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 16759086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).