(E)-3-[3-[methyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid

C14H17NO3 — CID 94231066

IUPAC(E)-3-[3-[methyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCC(C)N(C)C(=O)c1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C14H17NO3/c1-10(2)15(3)14(18)12-6-4-5-11(9-12)7-8-13(16)17/h4-10H,1-3H3,(H,16,17)/b8-7+
InChIKeyDXGQKGSBNRBPKV-BQYQJAHWSA-N
MW247.29 g/mol
LogP2.26
Rot. Bonds4

About (E)-3-[3-[methyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid

(E)-3-[3-[methyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid (PubChem CID 94231066) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (E)-3-[3-[methyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[methyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
PubChem CID94231066
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(E)-3-[3-[methyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCC(C)N(C)C(=O)c1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C14H17NO3/c1-10(2)15(3)14(18)12-6-4-5-11(9-12)7-8-13(16)17/h4-10H,1-3H3,(H,16,17)/b8-7+
InChIKeyDXGQKGSBNRBPKV-BQYQJAHWSA-N
XLogP2.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[methyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 94231065
3-[3-[2-hydroxyethyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76911037
3-[3-[methyl(phenyl)carbamoyl]phenyl]prop-2-enoic acid
CID 76907328
3-[3-[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]phenyl]prop-2-enoic acid
CID 76910322
3-[3-[2-hydroxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 54971727
3-[3-[3-hydroxypropyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76911606
3-[3-[2,2-dimethylpropyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 76927609
N,3-dimethyl-N-propan-2-ylbenzamide
CID 91322011
(E)-3-(3-propan-2-yloxycarbonylphenyl)prop-2-enoic acid
CID 83970249
3-(3-prop-1-en-2-ylphenyl)prop-2-enoic acid
CID 154271010
(E)-3-[3-(2-methylpropylcarbamoyl)phenyl]prop-2-enoic acid
CID 94231050
(E)-3-[3-[2-ethoxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 81061843

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[methyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[methyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid (CID 94231066) is (E)-3-[3-[methyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[methyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[methyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid is CC(C)N(C)C(=O)c1cccc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-[methyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is DXGQKGSBNRBPKV-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H17NO3/c1-10(2)15(3)14(18)12-6-4-5-11(9-12)7-8-13(16)17/h4-10H,1-3H3,(H,16,17)/b8-7+.
What are the key properties of (E)-3-[3-[methyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid?
(E)-3-[3-[methyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 247.29 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[methyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 94231066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).