methyl N-[(E)-1-(1-acetyl-2-oxocyclopentyl)-3-phenylprop-2-enyl]carbamate

C18H21NO4 — CID 143398451

IUPACmethyl N-[(E)-1-(1-acetyl-2-oxocyclopentyl)-3-phenylprop-2-enyl]carbamate
SMILESCOC(=O)NC(/C=C/c1ccccc1)C1(C(C)=O)CCCC1=O
InChIInChI=1S/C18H21NO4/c1-13(20)18(12-6-9-16(18)21)15(19-17(22)23-2)11-10-14-7-4-3-5-8-14/h3-5,7-8,10-11,15H,6,9,12H2,1-2H3,(H,19,22)/b11-10+
InChIKeyYCPDOQGXBBIWPU-ZHACJKMWSA-N
MW315.37 g/mol
LogP2.75
Rot. Bonds5

About methyl N-[(E)-1-(1-acetyl-2-oxocyclopentyl)-3-phenylprop-2-enyl]carbamate

methyl N-[(E)-1-(1-acetyl-2-oxocyclopentyl)-3-phenylprop-2-enyl]carbamate (PubChem CID 143398451) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is methyl N-[(E)-1-(1-acetyl-2-oxocyclopentyl)-3-phenylprop-2-enyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-1-(1-acetyl-2-oxocyclopentyl)-3-phenylprop-2-enyl]carbamate
PubChem CID143398451
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Namemethyl N-[(E)-1-(1-acetyl-2-oxocyclopentyl)-3-phenylprop-2-enyl]carbamate
SMILESCOC(=O)NC(/C=C/c1ccccc1)C1(C(C)=O)CCCC1=O
InChIInChI=1S/C18H21NO4/c1-13(20)18(12-6-9-16(18)21)15(19-17(22)23-2)11-10-14-7-4-3-5-8-14/h3-5,7-8,10-11,15H,6,9,12H2,1-2H3,(H,19,22)/b11-10+
InChIKeyYCPDOQGXBBIWPU-ZHACJKMWSA-N
XLogP2.75
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[[(1S)-1-acetyl-2-oxocyclopentyl]-(3-methylphenyl)methyl]carbamate
CID 16759010
prop-2-enyl N-[(S)-[(1S)-1-acetyl-2-oxocyclopentyl]-phenylmethyl]carbamate
CID 89385109
ethyl (1S)-1-[(methoxycarbonylamino)-phenylmethyl]-2-oxocyclopentane-1-carboxylate
CID 16759086
methyl (E)-2-acetyl-3-(methoxycarbonylamino)-5-phenylpent-4-enoate
CID 24867829
methyl 2-oxo-1-(1-phenylsulfanylethyl)cyclopentane-1-carboxylate
CID 85401784
2-acetyl-2-(1-phenylethyl)cyclohexan-1-one
CID 135038981
methyl N-[1-(1-formyl-2-oxocyclopentyl)-3-phenylpropyl]carbamate
CID 143398472
ethyl (1R)-1-[(S)-furan-2-yl-(methoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate
CID 102186138
methyl N-[(E,3S,4S)-1-phenyl-4-trimethylsilyloxypent-1-en-3-yl]carbamate
CID 101242323
prop-2-enyl (E,3R)-2-acetyl-3-(methoxycarbonylamino)-5-phenylpent-4-enoate
CID 102186140
tert-butyl N-[(E,2S)-4-phenylbut-3-en-2-yl]carbamate
CID 10955879
(2S)-2-acetyl-2-[(E)-3-phenylprop-2-enyl]cyclooctan-1-one
CID 101254429

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-1-(1-acetyl-2-oxocyclopentyl)-3-phenylprop-2-enyl]carbamate?
The IUPAC name of methyl N-[(E)-1-(1-acetyl-2-oxocyclopentyl)-3-phenylprop-2-enyl]carbamate (CID 143398451) is methyl N-[(E)-1-(1-acetyl-2-oxocyclopentyl)-3-phenylprop-2-enyl]carbamate.
What is the SMILES notation for methyl N-[(E)-1-(1-acetyl-2-oxocyclopentyl)-3-phenylprop-2-enyl]carbamate?
The canonical SMILES for methyl N-[(E)-1-(1-acetyl-2-oxocyclopentyl)-3-phenylprop-2-enyl]carbamate is COC(=O)NC(/C=C/c1ccccc1)C1(C(C)=O)CCCC1=O.
What is the InChIKey of methyl N-[(E)-1-(1-acetyl-2-oxocyclopentyl)-3-phenylprop-2-enyl]carbamate?
The InChIKey is YCPDOQGXBBIWPU-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H21NO4/c1-13(20)18(12-6-9-16(18)21)15(19-17(22)23-2)11-10-14-7-4-3-5-8-14/h3-5,7-8,10-11,15H,6,9,12H2,1-2H3,(H,19,22)/b11-10+.
What are the key properties of methyl N-[(E)-1-(1-acetyl-2-oxocyclopentyl)-3-phenylprop-2-enyl]carbamate?
methyl N-[(E)-1-(1-acetyl-2-oxocyclopentyl)-3-phenylprop-2-enyl]carbamate has a molecular weight of 315.37 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-1-(1-acetyl-2-oxocyclopentyl)-3-phenylprop-2-enyl]carbamate is sourced from PubChem (CID 143398451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).