benzyl N-(4-methyl-2-oxopent-4-enyl)carbamate

C14H17NO3 — CID 165467188

IUPACbenzyl N-(4-methyl-2-oxopent-4-enyl)carbamate
SMILESC=C(C)CC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C14H17NO3/c1-11(2)8-13(16)9-15-14(17)18-10-12-6-4-3-5-7-12/h3-7H,1,8-10H2,2H3,(H,15,17)
InChIKeyYGBRGAKIRPLJRJ-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.45
Rot. Bonds6

About benzyl N-(4-methyl-2-oxopent-4-enyl)carbamate

benzyl N-(4-methyl-2-oxopent-4-enyl)carbamate (PubChem CID 165467188) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is benzyl N-(4-methyl-2-oxopent-4-enyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(4-methyl-2-oxopent-4-enyl)carbamate
PubChem CID165467188
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namebenzyl N-(4-methyl-2-oxopent-4-enyl)carbamate
SMILESC=C(C)CC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C14H17NO3/c1-11(2)8-13(16)9-15-14(17)18-10-12-6-4-3-5-7-12/h3-7H,1,8-10H2,2H3,(H,15,17)
InChIKeyYGBRGAKIRPLJRJ-UHFFFAOYSA-N
XLogP2.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(2-aminoprop-2-enyl)carbamate
CID 146420722
acetamide;2-(phenylmethoxycarbonylamino)acetic acid
CID 142382396
benzyl N-(2-oxo-3-sulfanylpropyl)carbamate
CID 24832042
benzyl N-(2-amino-2-oxoethyl)carbamate
CID 69459510
benzyl N-(2-oxohex-4-ynyl)carbamate
CID 165468475
benzyl N-(5,5-dimethyl-2-oxohexyl)carbamate
CID 165468544
benzyl N-(2-amino-2-oxoethyl)carbamate;2-methylpropane
CID 169191565
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
2-[carboxymethyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetic acid
CID 70865153
benzyl N-(2-nitroso-2-oxoethyl)carbamate
CID 118370202
benzyl N-(2-methylprop-2-enoyl)carbamate
CID 11321946
benzyl N-(2,3-dioxopropyl)carbamate
CID 105477006

Frequently Asked Questions

What is the IUPAC name of benzyl N-(4-methyl-2-oxopent-4-enyl)carbamate?
The IUPAC name of benzyl N-(4-methyl-2-oxopent-4-enyl)carbamate (CID 165467188) is benzyl N-(4-methyl-2-oxopent-4-enyl)carbamate.
What is the SMILES notation for benzyl N-(4-methyl-2-oxopent-4-enyl)carbamate?
The canonical SMILES for benzyl N-(4-methyl-2-oxopent-4-enyl)carbamate is C=C(C)CC(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(4-methyl-2-oxopent-4-enyl)carbamate?
The InChIKey is YGBRGAKIRPLJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-11(2)8-13(16)9-15-14(17)18-10-12-6-4-3-5-7-12/h3-7H,1,8-10H2,2H3,(H,15,17).
What are the key properties of benzyl N-(4-methyl-2-oxopent-4-enyl)carbamate?
benzyl N-(4-methyl-2-oxopent-4-enyl)carbamate has a molecular weight of 247.29 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(4-methyl-2-oxopent-4-enyl)carbamate is sourced from PubChem (CID 165467188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).