3-[3-[2,2-dimethylpropyl(methyl)carbamoyl]phenyl]prop-2-enoic acid

C16H21NO3 — CID 76927609

IUPAC3-[3-[2,2-dimethylpropyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCN(CC(C)(C)C)C(=O)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C16H21NO3/c1-16(2,3)11-17(4)15(20)13-7-5-6-12(10-13)8-9-14(18)19/h5-10H,11H2,1-4H3,(H,18,19)
InChIKeyVOTDIZXOQUAKFY-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.90
Rot. Bonds4

About 3-[3-[2,2-dimethylpropyl(methyl)carbamoyl]phenyl]prop-2-enoic acid

3-[3-[2,2-dimethylpropyl(methyl)carbamoyl]phenyl]prop-2-enoic acid (PubChem CID 76927609) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-[3-[2,2-dimethylpropyl(methyl)carbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[2,2-dimethylpropyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
PubChem CID76927609
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3-[3-[2,2-dimethylpropyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCN(CC(C)(C)C)C(=O)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C16H21NO3/c1-16(2,3)11-17(4)15(20)13-7-5-6-12(10-13)8-9-14(18)19/h5-10H,11H2,1-4H3,(H,18,19)
InChIKeyVOTDIZXOQUAKFY-UHFFFAOYSA-N
XLogP2.90
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.90
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

3-[3-[2-hydroxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 54971727
(E)-3-[3-[2-ethoxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 81061843
(E)-3-[3-[methyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 94231066
3-[3-[methyl(phenyl)carbamoyl]phenyl]prop-2-enoic acid
CID 76907328
3-[3-[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]phenyl]prop-2-enoic acid
CID 77109100
3-[3-[[2,2-dimethylpropanoyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76907618
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
(E)-3-[3-(2-methylbutan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 109375188
3-[2-fluoro-4-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]phenyl]prop-2-enoic acid
CID 79379527
3-[3-[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]phenyl]prop-2-enoic acid
CID 76910322
3-[3-[3-hydroxypropyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76911606

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2,2-dimethylpropyl(methyl)carbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[2,2-dimethylpropyl(methyl)carbamoyl]phenyl]prop-2-enoic acid (CID 76927609) is 3-[3-[2,2-dimethylpropyl(methyl)carbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[2,2-dimethylpropyl(methyl)carbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[2,2-dimethylpropyl(methyl)carbamoyl]phenyl]prop-2-enoic acid is CN(CC(C)(C)C)C(=O)c1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-[2,2-dimethylpropyl(methyl)carbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is VOTDIZXOQUAKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-16(2,3)11-17(4)15(20)13-7-5-6-12(10-13)8-9-14(18)19/h5-10H,11H2,1-4H3,(H,18,19).
What are the key properties of 3-[3-[2,2-dimethylpropyl(methyl)carbamoyl]phenyl]prop-2-enoic acid?
3-[3-[2,2-dimethylpropyl(methyl)carbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2,2-dimethylpropyl(methyl)carbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76927609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).