3-[4-[(2,2-dimethylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid

C17H21NO3 — CID 79870096

IUPAC3-[4-[(2,2-dimethylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCC1(C)CCCC1NC(=O)c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C17H21NO3/c1-17(2)11-3-4-14(17)18-16(21)13-8-5-12(6-9-13)7-10-15(19)20/h5-10,14H,3-4,11H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyWAZDGMRPBJWXBK-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.09
Rot. Bonds4

About 3-[4-[(2,2-dimethylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid

3-[4-[(2,2-dimethylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid (PubChem CID 79870096) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-[4-[(2,2-dimethylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(2,2-dimethylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid
PubChem CID79870096
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name3-[4-[(2,2-dimethylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCC1(C)CCCC1NC(=O)c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C17H21NO3/c1-17(2)11-3-4-14(17)18-16(21)13-8-5-12(6-9-13)7-10-15(19)20/h5-10,14H,3-4,11H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyWAZDGMRPBJWXBK-UHFFFAOYSA-N
XLogP3.09
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.09
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

N-(2,2-dimethylcyclopentyl)-4-hydroxybenzamide
CID 79878341
3-[4-(cyclobutylcarbamoyl)phenyl]prop-2-enoic acid
CID 76943368
3-[(2,2-dimethylcyclopentyl)carbamoyl]benzoic acid
CID 79872488
3-chloro-N-(2,2-dimethylcyclopentyl)-4-hydroxybenzamide
CID 79840670
4-(3-aminoprop-1-ynyl)-N-(2,2-dimethylcyclopentyl)benzamide
CID 79872322
3-[(2,2-dimethylcyclohexyl)carbamoyl]benzoic acid
CID 79872227
N-(2,2-dimethylcyclopentyl)-6-hydrazinylpyridine-3-carboxamide
CID 79872506
3-amino-4-chloro-N-(2,2-dimethylcyclopentyl)benzamide
CID 79855162
2-[(4-iodobenzoyl)amino]-1-methylcyclopentane-1-carboxylic acid
CID 82759798
N-(2,2-dimethylcyclopentyl)-2-fluoropyridine-4-carboxamide
CID 79833930
4-[(E)-3-(cycloheptylamino)-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
CID 35559791
5-[(2,2-dimethylcyclopentyl)carbamoyl]pyrazine-2-carboxylic acid
CID 120692079

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,2-dimethylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(2,2-dimethylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid (CID 79870096) is 3-[4-[(2,2-dimethylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(2,2-dimethylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(2,2-dimethylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid is CC1(C)CCCC1NC(=O)c1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-[(2,2-dimethylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is WAZDGMRPBJWXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-17(2)11-3-4-14(17)18-16(21)13-8-5-12(6-9-13)7-10-15(19)20/h5-10,14H,3-4,11H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of 3-[4-[(2,2-dimethylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid?
3-[4-[(2,2-dimethylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 287.36 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,2-dimethylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 79870096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).