prop-2-enyl N-[(S)-[(1S)-1-acetyl-2-oxocyclopentyl]-phenylmethyl]carbamate

C18H21NO4 — CID 89385109

IUPACprop-2-enyl N-[(S)-[(1S)-1-acetyl-2-oxocyclopentyl]-phenylmethyl]carbamate
SMILESC=CCOC(=O)N[C@@H](c1ccccc1)[C@]1(C(C)=O)CCCC1=O
InChIInChI=1S/C18H21NO4/c1-3-12-23-17(22)19-16(14-8-5-4-6-9-14)18(13(2)20)11-7-10-15(18)21/h3-6,8-9,16H,1,7,10-12H2,2H3,(H,19,22)/t16-,18-/m0/s1
InChIKeyRSMUGJQLAJNGPH-WMZOPIPTSA-N
MW315.37 g/mol
LogP2.97
Rot. Bonds6

About prop-2-enyl N-[(S)-[(1S)-1-acetyl-2-oxocyclopentyl]-phenylmethyl]carbamate

prop-2-enyl N-[(S)-[(1S)-1-acetyl-2-oxocyclopentyl]-phenylmethyl]carbamate (PubChem CID 89385109) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is prop-2-enyl N-[(S)-[(1S)-1-acetyl-2-oxocyclopentyl]-phenylmethyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[(S)-[(1S)-1-acetyl-2-oxocyclopentyl]-phenylmethyl]carbamate
PubChem CID89385109
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Nameprop-2-enyl N-[(S)-[(1S)-1-acetyl-2-oxocyclopentyl]-phenylmethyl]carbamate
SMILESC=CCOC(=O)N[C@@H](c1ccccc1)[C@]1(C(C)=O)CCCC1=O
InChIInChI=1S/C18H21NO4/c1-3-12-23-17(22)19-16(14-8-5-4-6-9-14)18(13(2)20)11-7-10-15(18)21/h3-6,8-9,16H,1,7,10-12H2,2H3,(H,19,22)/t16-,18-/m0/s1
InChIKeyRSMUGJQLAJNGPH-WMZOPIPTSA-N
XLogP2.97
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl N-[(S)-[1-(2-iodoacetyl)-2-oxocyclopentyl]-phenylmethyl]carbamate
CID 87810858
methyl (1R)-1-[(S)-(3-methylphenyl)-(prop-2-enoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate
CID 89384809
ethyl (1S)-1-[(methoxycarbonylamino)-phenylmethyl]-2-oxocyclopentane-1-carboxylate
CID 16759086
methyl N-[[(1S)-1-acetyl-2-oxocyclopentyl]-(3-methylphenyl)methyl]carbamate
CID 16759010
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
2-acetyl-2-(1-phenylethyl)cyclohexan-1-one
CID 135038981
methyl N-[(E)-1-(1-acetyl-2-oxocyclopentyl)-3-phenylprop-2-enyl]carbamate
CID 143398451
2-phenyl-2-(prop-2-enoxycarbonylamino)acetic acid
CID 14854186
methyl 3-oxo-2-[(R)-phenyl-(prop-2-enoxycarbonylamino)methyl]butanoate
CID 89384806
tert-butyl (1S)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[3-(trifluoromethyl)phenyl]methyl]-2-oxocyclopentane-1-carboxylate
CID 46855704
tert-butyl N-[(R)-[(1R)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate;tert-butyl N-[(S)-[(1S)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate
CID 139115237

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[(S)-[(1S)-1-acetyl-2-oxocyclopentyl]-phenylmethyl]carbamate?
The IUPAC name of prop-2-enyl N-[(S)-[(1S)-1-acetyl-2-oxocyclopentyl]-phenylmethyl]carbamate (CID 89385109) is prop-2-enyl N-[(S)-[(1S)-1-acetyl-2-oxocyclopentyl]-phenylmethyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[(S)-[(1S)-1-acetyl-2-oxocyclopentyl]-phenylmethyl]carbamate?
The canonical SMILES for prop-2-enyl N-[(S)-[(1S)-1-acetyl-2-oxocyclopentyl]-phenylmethyl]carbamate is C=CCOC(=O)N[C@@H](c1ccccc1)[C@]1(C(C)=O)CCCC1=O.
What is the InChIKey of prop-2-enyl N-[(S)-[(1S)-1-acetyl-2-oxocyclopentyl]-phenylmethyl]carbamate?
The InChIKey is RSMUGJQLAJNGPH-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H21NO4/c1-3-12-23-17(22)19-16(14-8-5-4-6-9-14)18(13(2)20)11-7-10-15(18)21/h3-6,8-9,16H,1,7,10-12H2,2H3,(H,19,22)/t16-,18-/m0/s1.
What are the key properties of prop-2-enyl N-[(S)-[(1S)-1-acetyl-2-oxocyclopentyl]-phenylmethyl]carbamate?
prop-2-enyl N-[(S)-[(1S)-1-acetyl-2-oxocyclopentyl]-phenylmethyl]carbamate has a molecular weight of 315.37 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[(S)-[(1S)-1-acetyl-2-oxocyclopentyl]-phenylmethyl]carbamate is sourced from PubChem (CID 89385109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).