2-cyclopropyl-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetic acid

C12H13NO4 — CID 55108577

IUPAC2-cyclopropyl-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetic acid
SMILESO=C(/C=C/c1ccco1)NC(C(=O)O)C1CC1
InChIInChI=1S/C12H13NO4/c14-10(6-5-9-2-1-7-17-9)13-11(12(15)16)8-3-4-8/h1-2,5-8,11H,3-4H2,(H,13,14)(H,15,16)/b6-5+
InChIKeyPUXAEPYHNOBFDD-AATRIKPKSA-N
MW235.24 g/mol
LogP1.27
Rot. Bonds5

About 2-cyclopropyl-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetic acid

2-cyclopropyl-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetic acid (PubChem CID 55108577) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-cyclopropyl-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetic acid
PubChem CID55108577
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2-cyclopropyl-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetic acid
SMILESO=C(/C=C/c1ccco1)NC(C(=O)O)C1CC1
InChIInChI=1S/C12H13NO4/c14-10(6-5-9-2-1-7-17-9)13-11(12(15)16)8-3-4-8/h1-2,5-8,11H,3-4H2,(H,13,14)(H,15,16)/b6-5+
InChIKeyPUXAEPYHNOBFDD-AATRIKPKSA-N
XLogP1.27
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.27
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

N-benzhydryl-3-(furan-2-yl)prop-2-enamide
CID 880414
(E)-N-cyclopropyl-3-(furan-2-yl)prop-2-enamide
CID 963880
2-cyclopropyl-2-[3-(4-hydroxyphenyl)prop-2-enoylamino]acetic acid
CID 76954414
2-cyclopropyl-2-(furan-2-carbonylamino)acetic acid
CID 62697228
2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 6188146
(2S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]pentanoic acid
CID 107564277
2-cyclohexyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetic acid
CID 61015151
N-[(4-chlorophenyl)-cyclobutylmethyl]-3-(furan-2-yl)prop-2-enamide
CID 72687983
3-(furan-2-yl)-N-[2-[3-(furan-2-yl)prop-2-enoylamino]cyclohexyl]prop-2-enamide
CID 3824750
(E)-3-(furan-2-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide
CID 43416620
methyl 2-[3-(furan-2-yl)prop-2-enoylamino]propanoate
CID 60637985
3-[3-(furan-2-yl)prop-2-enoylamino]-2-hydroxypropanoic acid
CID 77113675

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-cyclopropyl-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetic acid (CID 55108577) is 2-cyclopropyl-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-cyclopropyl-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-cyclopropyl-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetic acid is O=C(/C=C/c1ccco1)NC(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetic acid?
The InChIKey is PUXAEPYHNOBFDD-AATRIKPKSA-N. The full InChI is InChI=1S/C12H13NO4/c14-10(6-5-9-2-1-7-17-9)13-11(12(15)16)8-3-4-8/h1-2,5-8,11H,3-4H2,(H,13,14)(H,15,16)/b6-5+.
What are the key properties of 2-cyclopropyl-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetic acid?
2-cyclopropyl-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetic acid has a molecular weight of 235.24 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 55108577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).