benzyl N-[(Z)-3-oxo-1-phenylbut-1-enyl]carbamate

C18H17NO3 — CID 71620202

IUPACbenzyl N-[(Z)-3-oxo-1-phenylbut-1-enyl]carbamate
SMILESCC(=O)/C=C(\NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C18H17NO3/c1-14(20)12-17(16-10-6-3-7-11-16)19-18(21)22-13-15-8-4-2-5-9-15/h2-12H,13H2,1H3,(H,19,21)/b17-12-
InChIKeyUIPHBNNZYVILHU-ATVHPVEESA-N
MW295.34 g/mol
LogP3.54
Rot. Bonds5

About benzyl N-[(Z)-3-oxo-1-phenylbut-1-enyl]carbamate

benzyl N-[(Z)-3-oxo-1-phenylbut-1-enyl]carbamate (PubChem CID 71620202) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is benzyl N-[(Z)-3-oxo-1-phenylbut-1-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(Z)-3-oxo-1-phenylbut-1-enyl]carbamate
PubChem CID71620202
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Namebenzyl N-[(Z)-3-oxo-1-phenylbut-1-enyl]carbamate
SMILESCC(=O)/C=C(\NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C18H17NO3/c1-14(20)12-17(16-10-6-3-7-11-16)19-18(21)22-13-15-8-4-2-5-9-15/h2-12H,13H2,1H3,(H,19,21)/b17-12-
InChIKeyUIPHBNNZYVILHU-ATVHPVEESA-N
XLogP3.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(Z)-1-phenylprop-1-enyl]carbamate
CID 44603837
ethyl 2-hydroxy-4-phenyl-4-(phenylmethoxycarbonylamino)but-3-enoate
CID 91412066
benzyl N-[(E)-4-oxopent-2-en-3-yl]carbamate
CID 58214768
benzyl N-(2-methylprop-2-enoyl)carbamate
CID 11321946
benzyl N-[(Z)-1-amino-1-oxobut-2-en-2-yl]carbamate
CID 15663847
benzyl N-[(E)-3-oxo-1-phenylbut-1-en-2-yl]carbamate
CID 24978272
benzyl N-(2-phenylprop-2-enoyl)carbamate
CID 139252880
(E)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoic acid
CID 22329418
2-(phenylmethoxycarbonylamino)prop-2-enoic acid
CID 4674477
benzyl N-carbamothioylcarbamate
CID 23366039
benzyl N-benzamidocarbamate
CID 4935848
benzyl N-(2-aminopropanoyl)carbamate
CID 54205140

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(Z)-3-oxo-1-phenylbut-1-enyl]carbamate?
The IUPAC name of benzyl N-[(Z)-3-oxo-1-phenylbut-1-enyl]carbamate (CID 71620202) is benzyl N-[(Z)-3-oxo-1-phenylbut-1-enyl]carbamate.
What is the SMILES notation for benzyl N-[(Z)-3-oxo-1-phenylbut-1-enyl]carbamate?
The canonical SMILES for benzyl N-[(Z)-3-oxo-1-phenylbut-1-enyl]carbamate is CC(=O)/C=C(\NC(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl N-[(Z)-3-oxo-1-phenylbut-1-enyl]carbamate?
The InChIKey is UIPHBNNZYVILHU-ATVHPVEESA-N. The full InChI is InChI=1S/C18H17NO3/c1-14(20)12-17(16-10-6-3-7-11-16)19-18(21)22-13-15-8-4-2-5-9-15/h2-12H,13H2,1H3,(H,19,21)/b17-12-.
What are the key properties of benzyl N-[(Z)-3-oxo-1-phenylbut-1-enyl]carbamate?
benzyl N-[(Z)-3-oxo-1-phenylbut-1-enyl]carbamate has a molecular weight of 295.34 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(Z)-3-oxo-1-phenylbut-1-enyl]carbamate is sourced from PubChem (CID 71620202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).