benzyl N-[1-(3-chlorophenyl)but-3-enyl]carbamate

C18H18ClNO2 — CID 11438457

IUPACbenzyl N-[1-(3-chlorophenyl)but-3-enyl]carbamate
SMILESC=CCC(NC(=O)OCc1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C18H18ClNO2/c1-2-7-17(15-10-6-11-16(19)12-15)20-18(21)22-13-14-8-4-3-5-9-14/h2-6,8-12,17H,1,7,13H2,(H,20,21)
InChIKeyGTOUYIKEPBHCMZ-UHFFFAOYSA-N
MW315.80 g/mol
LogP4.88
Rot. Bonds6

About benzyl N-[1-(3-chlorophenyl)but-3-enyl]carbamate

benzyl N-[1-(3-chlorophenyl)but-3-enyl]carbamate (PubChem CID 11438457) has the molecular formula C18H18ClNO2 and a molecular weight of 315.80 g/mol. Its IUPAC name is benzyl N-[1-(3-chlorophenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(3-chlorophenyl)but-3-enyl]carbamate
PubChem CID11438457
Molecular FormulaC18H18ClNO2
Molecular Weight315.80 g/mol
Exact Mass315.10
IUPAC Namebenzyl N-[1-(3-chlorophenyl)but-3-enyl]carbamate
SMILESC=CCC(NC(=O)OCc1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C18H18ClNO2/c1-2-7-17(15-10-6-11-16(19)12-15)20-18(21)22-13-14-8-4-3-5-9-14/h2-6,8-12,17H,1,7,13H2,(H,20,21)
InChIKeyGTOUYIKEPBHCMZ-UHFFFAOYSA-N
XLogP4.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(1S)-1-(3-hydroxyphenyl)but-3-enyl]carbamate
CID 175272837
benzyl N-[(1S)-1-[3-(4-amino-3-methyl-4-oxobut-1-en-2-yl)phenyl]but-3-enyl]carbamate
CID 175075739
benzyl N-[(1S)-1-[3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]but-3-enyl]carbamate
CID 126507683
benzyl N-[1-(4-methoxyphenyl)but-3-enyl]carbamate
CID 11392783
prop-2-enyl (2R)-2-(3-chlorophenyl)-3-(phenylmethoxycarbonylamino)propanoate
CID 132969674
benzyl N-[1-(3-fluorophenyl)-3-oxopropyl]carbamate
CID 20758956
N-benzyl-1-(3-chlorophenyl)but-3-en-1-amine
CID 102395596
benzyl 3-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 53416076
benzyl N-[(1R)-2-amino-1-phenylethyl]carbamate
CID 11011061
benzyl N-[(1S)-2-amino-1-phenylethyl]carbamate
CID 44607655
benzyl N-pent-4-en-2-ylcarbamate
CID 50916610
3-(3-aminophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 68816230

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(3-chlorophenyl)but-3-enyl]carbamate?
The IUPAC name of benzyl N-[1-(3-chlorophenyl)but-3-enyl]carbamate (CID 11438457) is benzyl N-[1-(3-chlorophenyl)but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[1-(3-chlorophenyl)but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[1-(3-chlorophenyl)but-3-enyl]carbamate is C=CCC(NC(=O)OCc1ccccc1)c1cccc(Cl)c1.
What is the InChIKey of benzyl N-[1-(3-chlorophenyl)but-3-enyl]carbamate?
The InChIKey is GTOUYIKEPBHCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO2/c1-2-7-17(15-10-6-11-16(19)12-15)20-18(21)22-13-14-8-4-3-5-9-14/h2-6,8-12,17H,1,7,13H2,(H,20,21).
What are the key properties of benzyl N-[1-(3-chlorophenyl)but-3-enyl]carbamate?
benzyl N-[1-(3-chlorophenyl)but-3-enyl]carbamate has a molecular weight of 315.80 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(3-chlorophenyl)but-3-enyl]carbamate is sourced from PubChem (CID 11438457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).