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

C14H17NO3 — CID 94231050

IUPAC(E)-3-[3-(2-methylpropylcarbamoyl)phenyl]prop-2-enoic acid
SMILESCC(C)CNC(=O)c1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C14H17NO3/c1-10(2)9-15-14(18)12-5-3-4-11(8-12)6-7-13(16)17/h3-8,10H,9H2,1-2H3,(H,15,18)(H,16,17)/b7-6+
InChIKeyQSUOUNVKDMTPHC-VOTSOKGWSA-N
MW247.29 g/mol
LogP2.17
Rot. Bonds5

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

(E)-3-[3-(2-methylpropylcarbamoyl)phenyl]prop-2-enoic acid (PubChem CID 94231050) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (E)-3-[3-(2-methylpropylcarbamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(2-methylpropylcarbamoyl)phenyl]prop-2-enoic acid
PubChem CID94231050
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(E)-3-[3-(2-methylpropylcarbamoyl)phenyl]prop-2-enoic acid
SMILESCC(C)CNC(=O)c1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C14H17NO3/c1-10(2)9-15-14(18)12-5-3-4-11(8-12)6-7-13(16)17/h3-8,10H,9H2,1-2H3,(H,15,18)(H,16,17)/b7-6+
InChIKeyQSUOUNVKDMTPHC-VOTSOKGWSA-N
XLogP2.17
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.17
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-methyl-N-(2-methylpropyl)benzamide
CID 835315
3-[3-(3-methylsulfonylpropylcarbamoyl)phenyl]prop-2-enoic acid
CID 76930306
3-[3-(cyclopentylmethylcarbamoyl)phenyl]prop-2-enoic acid
CID 76906659
(E)-3-[3-(2-carbamoyloxyethylcarbamoyl)phenyl]prop-2-enoic acid
CID 83203653
3-[3-(1-ethoxypropan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 76930375
3-[3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 76907244
(E)-3-[3-[methyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 94231066
(E)-3-[3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 106383266
3-(3-prop-1-en-2-ylphenyl)prop-2-enoic acid
CID 154271010
3-[3-[2-hydroxyethyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76911037
3-[3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 76907329
3-[3-(1,4-dioxan-2-ylmethylcarbamoyl)phenyl]prop-2-enoic acid
CID 76907237

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(2-methylpropylcarbamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(2-methylpropylcarbamoyl)phenyl]prop-2-enoic acid (CID 94231050) is (E)-3-[3-(2-methylpropylcarbamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(2-methylpropylcarbamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(2-methylpropylcarbamoyl)phenyl]prop-2-enoic acid is CC(C)CNC(=O)c1cccc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-(2-methylpropylcarbamoyl)phenyl]prop-2-enoic acid?
The InChIKey is QSUOUNVKDMTPHC-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H17NO3/c1-10(2)9-15-14(18)12-5-3-4-11(8-12)6-7-13(16)17/h3-8,10H,9H2,1-2H3,(H,15,18)(H,16,17)/b7-6+.
What are the key properties of (E)-3-[3-(2-methylpropylcarbamoyl)phenyl]prop-2-enoic acid?
(E)-3-[3-(2-methylpropylcarbamoyl)phenyl]prop-2-enoic acid has a molecular weight of 247.29 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(2-methylpropylcarbamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 94231050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).