2-(phenylmethoxycarbonylamino)prop-2-enoic acid

C11H11NO4 — CID 4674477

IUPAC2-(phenylmethoxycarbonylamino)prop-2-enoic acid
SMILESC=C(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C11H11NO4/c1-8(10(13)14)12-11(15)16-7-9-5-3-2-4-6-9/h2-6H,1,7H2,(H,12,15)(H,13,14)
InChIKeyQCHJVTWVRPQBBU-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.51
Rot. Bonds4

About 2-(phenylmethoxycarbonylamino)prop-2-enoic acid

2-(phenylmethoxycarbonylamino)prop-2-enoic acid (PubChem CID 4674477) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 2-(phenylmethoxycarbonylamino)prop-2-enoic acid.

Molecular Properties

Compound Name2-(phenylmethoxycarbonylamino)prop-2-enoic acid
PubChem CID4674477
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name2-(phenylmethoxycarbonylamino)prop-2-enoic acid
SMILESC=C(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C11H11NO4/c1-8(10(13)14)12-11(15)16-7-9-5-3-2-4-6-9/h2-6H,1,7H2,(H,12,15)(H,13,14)
InChIKeyQCHJVTWVRPQBBU-UHFFFAOYSA-N
XLogP1.51
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.51
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-[3-(methylamino)-3-oxoprop-1-en-2-yl]carbamate
CID 131853224
benzyl N-(2-methylprop-2-enoyl)carbamate
CID 11321946
benzyl N-(2-phenylprop-2-enoyl)carbamate
CID 139252880
benzyl N-carbamothioylcarbamate
CID 23366039
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783
benzyl N-(3-aminopropanoyl)carbamate
CID 54479844
2-phenylmethoxyprop-2-enoic acid
CID 14954752
benzyl N-(2-aminoprop-2-enyl)carbamate
CID 146420722
benzyl N-(carbamoylamino)carbamate
CID 141421180
benzyl N-chlorocarbamate
CID 2755304
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-[(Z)-1-amino-1-oxobut-2-en-2-yl]carbamate
CID 15663847

Frequently Asked Questions

What is the IUPAC name of 2-(phenylmethoxycarbonylamino)prop-2-enoic acid?
The IUPAC name of 2-(phenylmethoxycarbonylamino)prop-2-enoic acid (CID 4674477) is 2-(phenylmethoxycarbonylamino)prop-2-enoic acid.
What is the SMILES notation for 2-(phenylmethoxycarbonylamino)prop-2-enoic acid?
The canonical SMILES for 2-(phenylmethoxycarbonylamino)prop-2-enoic acid is C=C(NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 2-(phenylmethoxycarbonylamino)prop-2-enoic acid?
The InChIKey is QCHJVTWVRPQBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-8(10(13)14)12-11(15)16-7-9-5-3-2-4-6-9/h2-6H,1,7H2,(H,12,15)(H,13,14).
What are the key properties of 2-(phenylmethoxycarbonylamino)prop-2-enoic acid?
2-(phenylmethoxycarbonylamino)prop-2-enoic acid has a molecular weight of 221.21 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylmethoxycarbonylamino)prop-2-enoic acid is sourced from PubChem (CID 4674477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).