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

C15H19NO3 — CID 109375188

IUPAC(E)-3-[3-(2-methylbutan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
SMILESCCC(C)(C)NC(=O)c1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C15H19NO3/c1-4-15(2,3)16-14(19)12-7-5-6-11(10-12)8-9-13(17)18/h5-10H,4H2,1-3H3,(H,16,19)(H,17,18)/b9-8+
InChIKeyDDQYDXGGASAVBL-CMDGGOBGSA-N
MW261.32 g/mol
LogP2.70
Rot. Bonds5

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

(E)-3-[3-(2-methylbutan-2-ylcarbamoyl)phenyl]prop-2-enoic acid (PubChem CID 109375188) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is (E)-3-[3-(2-methylbutan-2-ylcarbamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(2-methylbutan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
PubChem CID109375188
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name(E)-3-[3-(2-methylbutan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
SMILESCCC(C)(C)NC(=O)c1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C15H19NO3/c1-4-15(2,3)16-14(19)12-7-5-6-11(10-12)8-9-13(17)18/h5-10H,4H2,1-3H3,(H,16,19)(H,17,18)/b9-8+
InChIKeyDDQYDXGGASAVBL-CMDGGOBGSA-N
XLogP2.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.70
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

(E)-3-[3-(2-methylpropylcarbamoyl)phenyl]prop-2-enoic acid
CID 94231050
(E)-3-[3-(cyclopropylcarbamoyl)phenyl]prop-2-enoic acid
CID 94231046
3-(3-prop-1-en-2-ylphenyl)prop-2-enoic acid
CID 154271010
3-[3-(1-ethoxypropan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 76930375
3-[3-[2,2-dimethylpropyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 76927609
(E)-3-[3-methyl-5-(3-methylpentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 106331153
N-(2-methylbutan-2-yl)-3-(propanoylamino)benzamide
CID 17309747
3-[4-(2-methylbutan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77135282
3-[3-(3-methylsulfonylpropylcarbamoyl)phenyl]prop-2-enoic acid
CID 76930306
3-[3-(2-bromoacetyl)phenyl]prop-2-enoic acid
CID 173389351
3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 10489084
3-[3-(cyclopentylmethylcarbamoyl)phenyl]prop-2-enoic acid
CID 76906659

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(2-methylbutan-2-ylcarbamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(2-methylbutan-2-ylcarbamoyl)phenyl]prop-2-enoic acid (CID 109375188) is (E)-3-[3-(2-methylbutan-2-ylcarbamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(2-methylbutan-2-ylcarbamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(2-methylbutan-2-ylcarbamoyl)phenyl]prop-2-enoic acid is CCC(C)(C)NC(=O)c1cccc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-(2-methylbutan-2-ylcarbamoyl)phenyl]prop-2-enoic acid?
The InChIKey is DDQYDXGGASAVBL-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H19NO3/c1-4-15(2,3)16-14(19)12-7-5-6-11(10-12)8-9-13(17)18/h5-10H,4H2,1-3H3,(H,16,19)(H,17,18)/b9-8+.
What are the key properties of (E)-3-[3-(2-methylbutan-2-ylcarbamoyl)phenyl]prop-2-enoic acid?
(E)-3-[3-(2-methylbutan-2-ylcarbamoyl)phenyl]prop-2-enoic acid has a molecular weight of 261.32 g/mol, XLogP of 2.70, 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-methylbutan-2-ylcarbamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 109375188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).