benzyl N-[(Z)-1-amino-1-oxobut-2-en-2-yl]carbamate

C12H14N2O3 — CID 15663847

IUPACbenzyl N-[(Z)-1-amino-1-oxobut-2-en-2-yl]carbamate
SMILESC/C=C(\NC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C12H14N2O3/c1-2-10(11(13)15)14-12(16)17-8-9-6-4-3-5-7-9/h2-7H,8H2,1H3,(H2,13,15)(H,14,16)/b10-2-
InChIKeyTYZHZFJHSSCAKV-SGAXSIHGSA-N
MW234.26 g/mol
LogP1.30
Rot. Bonds4

About benzyl N-[(Z)-1-amino-1-oxobut-2-en-2-yl]carbamate

benzyl N-[(Z)-1-amino-1-oxobut-2-en-2-yl]carbamate (PubChem CID 15663847) has the molecular formula C12H14N2O3 and a molecular weight of 234.26 g/mol. Its IUPAC name is benzyl N-[(Z)-1-amino-1-oxobut-2-en-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(Z)-1-amino-1-oxobut-2-en-2-yl]carbamate
PubChem CID15663847
Molecular FormulaC12H14N2O3
Molecular Weight234.26 g/mol
Exact Mass234.10
IUPAC Namebenzyl N-[(Z)-1-amino-1-oxobut-2-en-2-yl]carbamate
SMILESC/C=C(\NC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C12H14N2O3/c1-2-10(11(13)15)14-12(16)17-8-9-6-4-3-5-7-9/h2-7H,8H2,1H3,(H2,13,15)(H,14,16)/b10-2-
InChIKeyTYZHZFJHSSCAKV-SGAXSIHGSA-N
XLogP1.30
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 51.30
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

benzyl N-[(E)-4-oxopent-2-en-3-yl]carbamate
CID 58214768
benzyl N-[(Z)-1-phenylprop-1-enyl]carbamate
CID 44603837
(E)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoic acid
CID 22329418
benzyl N-carbamothioylcarbamate
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benzyl N-[(Z)-4-oxotridec-2-en-3-yl]carbamate
CID 140853677
benzyl N-[(E)-3-oxo-1-phenylbut-1-en-2-yl]carbamate
CID 24978272
methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoate
CID 69433708
benzyl N-(carbamoylamino)carbamate
CID 141421180
2-(phenylmethoxycarbonylamino)prop-2-enoic acid
CID 4674477
benzyl N-(2-aminopropanoyl)carbamate
CID 54205140
benzyl N-(2-methylprop-2-enoyl)carbamate
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benzyl N-(methoxycarbonylamino)carbamate
CID 71669783

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(Z)-1-amino-1-oxobut-2-en-2-yl]carbamate?
The IUPAC name of benzyl N-[(Z)-1-amino-1-oxobut-2-en-2-yl]carbamate (CID 15663847) is benzyl N-[(Z)-1-amino-1-oxobut-2-en-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(Z)-1-amino-1-oxobut-2-en-2-yl]carbamate?
The canonical SMILES for benzyl N-[(Z)-1-amino-1-oxobut-2-en-2-yl]carbamate is C/C=C(\NC(=O)OCc1ccccc1)C(N)=O.
What is the InChIKey of benzyl N-[(Z)-1-amino-1-oxobut-2-en-2-yl]carbamate?
The InChIKey is TYZHZFJHSSCAKV-SGAXSIHGSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-2-10(11(13)15)14-12(16)17-8-9-6-4-3-5-7-9/h2-7H,8H2,1H3,(H2,13,15)(H,14,16)/b10-2-.
What are the key properties of benzyl N-[(Z)-1-amino-1-oxobut-2-en-2-yl]carbamate?
benzyl N-[(Z)-1-amino-1-oxobut-2-en-2-yl]carbamate has a molecular weight of 234.26 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(Z)-1-amino-1-oxobut-2-en-2-yl]carbamate is sourced from PubChem (CID 15663847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).