(E)-3-[3-(cyclopropylcarbamoyl)phenyl]prop-2-enoic acid

C13H13NO3 — CID 94231046

IUPAC(E)-3-[3-(cyclopropylcarbamoyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(C(=O)NC2CC2)c1
InChIInChI=1S/C13H13NO3/c15-12(16)7-4-9-2-1-3-10(8-9)13(17)14-11-5-6-11/h1-4,7-8,11H,5-6H2,(H,14,17)(H,15,16)/b7-4+
InChIKeyRQKUMIHLAYRVEO-QPJJXVBHSA-N
MW231.25 g/mol
LogP1.68
Rot. Bonds4

About (E)-3-[3-(cyclopropylcarbamoyl)phenyl]prop-2-enoic acid

(E)-3-[3-(cyclopropylcarbamoyl)phenyl]prop-2-enoic acid (PubChem CID 94231046) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is (E)-3-[3-(cyclopropylcarbamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(cyclopropylcarbamoyl)phenyl]prop-2-enoic acid
PubChem CID94231046
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name(E)-3-[3-(cyclopropylcarbamoyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(C(=O)NC2CC2)c1
InChIInChI=1S/C13H13NO3/c15-12(16)7-4-9-2-1-3-10(8-9)13(17)14-11-5-6-11/h1-4,7-8,11H,5-6H2,(H,14,17)(H,15,16)/b7-4+
InChIKeyRQKUMIHLAYRVEO-QPJJXVBHSA-N
XLogP1.68
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76907236
3-[5-(cyclopropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 54974848
3-[3-(cyclopentylmethylcarbamoyl)phenyl]prop-2-enoic acid
CID 76906659
3-[4-(cyclobutylcarbamoyl)phenyl]prop-2-enoic acid
CID 76943368
3-[4-(cyclopropylcarbamoyl)-3-fluorophenyl]prop-2-enoic acid
CID 54971392
(E)-3-[3-(2-methylbutan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 109375188
(E)-3-[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 29018379
3-[4-(cyclopentylcarbamoyl)-2-fluorophenyl]prop-2-enoic acid
CID 76913934
(E)-3-[3-(thian-2-ylmethylcarbamoyl)phenyl]prop-2-enoic acid
CID 80609823
3-[3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 76907329
3-chloro-N-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]benzamide
CID 108559869
(E)-3-[3-(2-methylpropylcarbamoyl)phenyl]prop-2-enoic acid
CID 94231050

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(cyclopropylcarbamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(cyclopropylcarbamoyl)phenyl]prop-2-enoic acid (CID 94231046) is (E)-3-[3-(cyclopropylcarbamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(cyclopropylcarbamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(cyclopropylcarbamoyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(C(=O)NC2CC2)c1.
What is the InChIKey of (E)-3-[3-(cyclopropylcarbamoyl)phenyl]prop-2-enoic acid?
The InChIKey is RQKUMIHLAYRVEO-QPJJXVBHSA-N. The full InChI is InChI=1S/C13H13NO3/c15-12(16)7-4-9-2-1-3-10(8-9)13(17)14-11-5-6-11/h1-4,7-8,11H,5-6H2,(H,14,17)(H,15,16)/b7-4+.
What are the key properties of (E)-3-[3-(cyclopropylcarbamoyl)phenyl]prop-2-enoic acid?
(E)-3-[3-(cyclopropylcarbamoyl)phenyl]prop-2-enoic acid has a molecular weight of 231.25 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(cyclopropylcarbamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 94231046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).