methyl N-[1-(1-formyl-2-oxocyclopentyl)-3-phenylpropyl]carbamate

C17H21NO4 — CID 143398472

IUPACmethyl N-[1-(1-formyl-2-oxocyclopentyl)-3-phenylpropyl]carbamate
SMILESCOC(=O)NC(CCc1ccccc1)C1(C=O)CCCC1=O
InChIInChI=1S/C17H21NO4/c1-22-16(21)18-14(10-9-13-6-3-2-4-7-13)17(12-19)11-5-8-15(17)20/h2-4,6-7,12,14H,5,8-11H2,1H3,(H,18,21)
InChIKeyWRAIWLTZTWDHCA-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.28
Rot. Bonds6

About methyl N-[1-(1-formyl-2-oxocyclopentyl)-3-phenylpropyl]carbamate

methyl N-[1-(1-formyl-2-oxocyclopentyl)-3-phenylpropyl]carbamate (PubChem CID 143398472) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is methyl N-[1-(1-formyl-2-oxocyclopentyl)-3-phenylpropyl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-(1-formyl-2-oxocyclopentyl)-3-phenylpropyl]carbamate
PubChem CID143398472
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Namemethyl N-[1-(1-formyl-2-oxocyclopentyl)-3-phenylpropyl]carbamate
SMILESCOC(=O)NC(CCc1ccccc1)C1(C=O)CCCC1=O
InChIInChI=1S/C17H21NO4/c1-22-16(21)18-14(10-9-13-6-3-2-4-7-13)17(12-19)11-5-8-15(17)20/h2-4,6-7,12,14H,5,8-11H2,1H3,(H,18,21)
InChIKeyWRAIWLTZTWDHCA-UHFFFAOYSA-N
XLogP2.28
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[(2S)-4-phenylbutan-2-yl]carbamate
CID 888027
benzyl N-[1-(1-hydroxycyclohexyl)-3-phenylpropyl]carbamate
CID 14974102
ethyl (1S)-1-[(methoxycarbonylamino)-phenylmethyl]-2-oxocyclopentane-1-carboxylate
CID 16759086
1-amino-N-(4-phenylbutan-2-yl)cyclopentane-1-carboxamide
CID 61251912
1-phenyl-N-[(2S)-4-phenylbutan-2-yl]cyclopentane-1-carboxamide
CID 1220424
N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 6933208
4-hydroxy-N-(4-phenylbutan-2-yl)-4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
CID 122571241
N-(4-phenylbutan-2-yl)-2-sulfanylacetamide
CID 60650069
methyl (2S)-2-(chloroamino)-4-phenylbutanoate
CID 121299211
N,N'-bis[(2R)-4-phenylbutan-2-yl]hexanediamide
CID 7406180
methyl N-[(3S,4R)-3-benzylsulfanyl-1-phenyloctan-4-yl]carbamate
CID 11246138
4-methoxy-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 854833

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(1-formyl-2-oxocyclopentyl)-3-phenylpropyl]carbamate?
The IUPAC name of methyl N-[1-(1-formyl-2-oxocyclopentyl)-3-phenylpropyl]carbamate (CID 143398472) is methyl N-[1-(1-formyl-2-oxocyclopentyl)-3-phenylpropyl]carbamate.
What is the SMILES notation for methyl N-[1-(1-formyl-2-oxocyclopentyl)-3-phenylpropyl]carbamate?
The canonical SMILES for methyl N-[1-(1-formyl-2-oxocyclopentyl)-3-phenylpropyl]carbamate is COC(=O)NC(CCc1ccccc1)C1(C=O)CCCC1=O.
What is the InChIKey of methyl N-[1-(1-formyl-2-oxocyclopentyl)-3-phenylpropyl]carbamate?
The InChIKey is WRAIWLTZTWDHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-22-16(21)18-14(10-9-13-6-3-2-4-7-13)17(12-19)11-5-8-15(17)20/h2-4,6-7,12,14H,5,8-11H2,1H3,(H,18,21).
What are the key properties of methyl N-[1-(1-formyl-2-oxocyclopentyl)-3-phenylpropyl]carbamate?
methyl N-[1-(1-formyl-2-oxocyclopentyl)-3-phenylpropyl]carbamate has a molecular weight of 303.36 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-(1-formyl-2-oxocyclopentyl)-3-phenylpropyl]carbamate is sourced from PubChem (CID 143398472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).