methyl N-[[(1S)-1-acetyl-2-oxocyclopentyl]-(3-methylphenyl)methyl]carbamate

C17H21NO4 — CID 16759010

IUPACmethyl N-[[(1S)-1-acetyl-2-oxocyclopentyl]-(3-methylphenyl)methyl]carbamate
SMILESCOC(=O)NC(c1cccc(C)c1)[C@]1(C(C)=O)CCCC1=O
InChIInChI=1S/C17H21NO4/c1-11-6-4-7-13(10-11)15(18-16(21)22-3)17(12(2)19)9-5-8-14(17)20/h4,6-7,10,15H,5,8-9H2,1-3H3,(H,18,21)/t15?,17-/m0/s1
InChIKeyMQNDFKIVIVHMHK-LWKPJOBUSA-N
MW303.36 g/mol
LogP2.72
Rot. Bonds4

About methyl N-[[(1S)-1-acetyl-2-oxocyclopentyl]-(3-methylphenyl)methyl]carbamate

methyl N-[[(1S)-1-acetyl-2-oxocyclopentyl]-(3-methylphenyl)methyl]carbamate (PubChem CID 16759010) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is methyl N-[[(1S)-1-acetyl-2-oxocyclopentyl]-(3-methylphenyl)methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[(1S)-1-acetyl-2-oxocyclopentyl]-(3-methylphenyl)methyl]carbamate
PubChem CID16759010
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Namemethyl N-[[(1S)-1-acetyl-2-oxocyclopentyl]-(3-methylphenyl)methyl]carbamate
SMILESCOC(=O)NC(c1cccc(C)c1)[C@]1(C(C)=O)CCCC1=O
InChIInChI=1S/C17H21NO4/c1-11-6-4-7-13(10-11)15(18-16(21)22-3)17(12(2)19)9-5-8-14(17)20/h4,6-7,10,15H,5,8-9H2,1-3H3,(H,18,21)/t15?,17-/m0/s1
InChIKeyMQNDFKIVIVHMHK-LWKPJOBUSA-N
XLogP2.72
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.72
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 (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
prop-2-enyl N-[(S)-[(1S)-1-acetyl-2-oxocyclopentyl]-phenylmethyl]carbamate
CID 89385109
tert-butyl (1S)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[3-(trifluoromethyl)phenyl]methyl]-2-oxocyclopentane-1-carboxylate
CID 46855704
methyl N-[(E)-1-(1-acetyl-2-oxocyclopentyl)-3-phenylprop-2-enyl]carbamate
CID 143398451
ethyl (1R)-1-[(S)-furan-2-yl-(methoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate
CID 102186138
methyl (1R)-1-[(R)-(4-methoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxocyclopentane-1-carboxylate
CID 134835902
ethyl (1R)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxocyclohexane-1-carboxylate
CID 135063083
methyl (1R)-1-[(R)-(4-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxocyclopentane-1-carboxylate
CID 135064302
methyl 1-[methylamino-(3-methylphenyl)methyl]cyclopropane-1-carboxylate
CID 116959191
prop-2-enyl N-[(S)-[1-(2-iodoacetyl)-2-oxocyclopentyl]-phenylmethyl]carbamate
CID 87810858
tert-butyl N-[(R)-[(1S)-1-diethoxyphosphoryl-2-oxocyclopentyl]-(3-methoxyphenyl)methyl]carbamate
CID 102475270

Frequently Asked Questions

What is the IUPAC name of methyl N-[[(1S)-1-acetyl-2-oxocyclopentyl]-(3-methylphenyl)methyl]carbamate?
The IUPAC name of methyl N-[[(1S)-1-acetyl-2-oxocyclopentyl]-(3-methylphenyl)methyl]carbamate (CID 16759010) is methyl N-[[(1S)-1-acetyl-2-oxocyclopentyl]-(3-methylphenyl)methyl]carbamate.
What is the SMILES notation for methyl N-[[(1S)-1-acetyl-2-oxocyclopentyl]-(3-methylphenyl)methyl]carbamate?
The canonical SMILES for methyl N-[[(1S)-1-acetyl-2-oxocyclopentyl]-(3-methylphenyl)methyl]carbamate is COC(=O)NC(c1cccc(C)c1)[C@]1(C(C)=O)CCCC1=O.
What is the InChIKey of methyl N-[[(1S)-1-acetyl-2-oxocyclopentyl]-(3-methylphenyl)methyl]carbamate?
The InChIKey is MQNDFKIVIVHMHK-LWKPJOBUSA-N. The full InChI is InChI=1S/C17H21NO4/c1-11-6-4-7-13(10-11)15(18-16(21)22-3)17(12(2)19)9-5-8-14(17)20/h4,6-7,10,15H,5,8-9H2,1-3H3,(H,18,21)/t15?,17-/m0/s1.
What are the key properties of methyl N-[[(1S)-1-acetyl-2-oxocyclopentyl]-(3-methylphenyl)methyl]carbamate?
methyl N-[[(1S)-1-acetyl-2-oxocyclopentyl]-(3-methylphenyl)methyl]carbamate has a molecular weight of 303.36 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[(1S)-1-acetyl-2-oxocyclopentyl]-(3-methylphenyl)methyl]carbamate is sourced from PubChem (CID 16759010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).