benzyl N-[3-(methylamino)-3-oxoprop-1-en-2-yl]carbamate

C12H14N2O3 — CID 131853224

IUPACbenzyl N-[3-(methylamino)-3-oxoprop-1-en-2-yl]carbamate
SMILESC=C(NC(=O)OCc1ccccc1)C(=O)NC
InChIInChI=1S/C12H14N2O3/c1-9(11(15)13-2)14-12(16)17-8-10-6-4-3-5-7-10/h3-7H,1,8H2,2H3,(H,13,15)(H,14,16)
InChIKeyVZVVRNDWEGHMET-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.17
Rot. Bonds4

About benzyl N-[3-(methylamino)-3-oxoprop-1-en-2-yl]carbamate

benzyl N-[3-(methylamino)-3-oxoprop-1-en-2-yl]carbamate (PubChem CID 131853224) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is benzyl N-[3-(methylamino)-3-oxoprop-1-en-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(methylamino)-3-oxoprop-1-en-2-yl]carbamate
PubChem CID131853224
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Namebenzyl N-[3-(methylamino)-3-oxoprop-1-en-2-yl]carbamate
SMILESC=C(NC(=O)OCc1ccccc1)C(=O)NC
InChIInChI=1S/C12H14N2O3/c1-9(11(15)13-2)14-12(16)17-8-10-6-4-3-5-7-10/h3-7H,1,8H2,2H3,(H,13,15)(H,14,16)
InChIKeyVZVVRNDWEGHMET-UHFFFAOYSA-N
XLogP1.17
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(phenylmethoxycarbonylamino)prop-2-enoic acid
CID 4674477
benzyl N-(2-methylprop-2-enoyl)carbamate
CID 11321946
benzyl N-(2-phenylprop-2-enoyl)carbamate
CID 139252880
benzyl N-(methylamino)carbamate;hydrochloride
CID 24801390
benzyl N-[2-(tert-butylamino)-2-oxoacetyl]carbamate
CID 102231478
benzyl N-carbamothioylcarbamate
CID 23366039
benzyl N-[(E)-4-oxopent-2-en-3-yl]carbamate
CID 58214768
benzyl N-(2-aminopropanoyl)carbamate
CID 54205140
benzyl N-[(Z)-1-amino-1-oxobut-2-en-2-yl]carbamate
CID 15663847
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783
benzyl N-(3-aminopropanoyl)carbamate
CID 54479844
benzyl N-[(Z)-1-phenylprop-1-enyl]carbamate
CID 44603837

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(methylamino)-3-oxoprop-1-en-2-yl]carbamate?
The IUPAC name of benzyl N-[3-(methylamino)-3-oxoprop-1-en-2-yl]carbamate (CID 131853224) is benzyl N-[3-(methylamino)-3-oxoprop-1-en-2-yl]carbamate.
What is the SMILES notation for benzyl N-[3-(methylamino)-3-oxoprop-1-en-2-yl]carbamate?
The canonical SMILES for benzyl N-[3-(methylamino)-3-oxoprop-1-en-2-yl]carbamate is C=C(NC(=O)OCc1ccccc1)C(=O)NC.
What is the InChIKey of benzyl N-[3-(methylamino)-3-oxoprop-1-en-2-yl]carbamate?
The InChIKey is VZVVRNDWEGHMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-9(11(15)13-2)14-12(16)17-8-10-6-4-3-5-7-10/h3-7H,1,8H2,2H3,(H,13,15)(H,14,16).
What are the key properties of benzyl N-[3-(methylamino)-3-oxoprop-1-en-2-yl]carbamate?
benzyl N-[3-(methylamino)-3-oxoprop-1-en-2-yl]carbamate has a molecular weight of 234.25 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(methylamino)-3-oxoprop-1-en-2-yl]carbamate is sourced from PubChem (CID 131853224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).