(E)-3-[5-[(3-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid

C16H20N2O3 — CID 107415115

IUPAC(E)-3-[5-[(3-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESCC1CCC(CNC(=O)c2cncc(/C=C/C(=O)O)c2)C1
InChIInChI=1S/C16H20N2O3/c1-11-2-3-12(6-11)9-18-16(21)14-7-13(8-17-10-14)4-5-15(19)20/h4-5,7-8,10-12H,2-3,6,9H2,1H3,(H,18,21)(H,19,20)/b5-4+
InChIKeyJYYHEHJJARHYFK-SNAWJCMRSA-N
MW288.35 g/mol
LogP2.35
Rot. Bonds5

About (E)-3-[5-[(3-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid

(E)-3-[5-[(3-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid (PubChem CID 107415115) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (E)-3-[5-[(3-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[(3-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
PubChem CID107415115
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(E)-3-[5-[(3-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESCC1CCC(CNC(=O)c2cncc(/C=C/C(=O)O)c2)C1
InChIInChI=1S/C16H20N2O3/c1-11-2-3-12(6-11)9-18-16(21)14-7-13(8-17-10-14)4-5-15(19)20/h4-5,7-8,10-12H,2-3,6,9H2,1H3,(H,18,21)(H,19,20)/b5-4+
InChIKeyJYYHEHJJARHYFK-SNAWJCMRSA-N
XLogP2.35
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(oxan-4-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76951246
(E)-3-[6-[(3-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107415116
3-[5-(cyclopropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 54974848
(E)-3-[5-(butan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 109375737
3-[5-(butan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 54974847
3-[5-(3-methylsulfanylpropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76996670
(E)-3-[5-(2-propan-2-yloxyethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 104765260
3-[5-(3,5-dimethylpiperidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 76909065
5,6-dichloro-N-[(3-methylcyclopentyl)methyl]pyridine-3-carboxamide
CID 107412465
3-[5-(5-methylhexan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77013118
N-[(3-aminocyclopentyl)methyl]-5-methylpyridine-3-carboxamide
CID 106121875
3-[3-(cyclopentylmethylcarbamoyl)phenyl]prop-2-enoic acid
CID 76906659

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(3-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[(3-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid (CID 107415115) is (E)-3-[5-[(3-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[(3-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[(3-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid is CC1CCC(CNC(=O)c2cncc(/C=C/C(=O)O)c2)C1.
What is the InChIKey of (E)-3-[5-[(3-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is JYYHEHJJARHYFK-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-11-2-3-12(6-11)9-18-16(21)14-7-13(8-17-10-14)4-5-15(19)20/h4-5,7-8,10-12H,2-3,6,9H2,1H3,(H,18,21)(H,19,20)/b5-4+.
What are the key properties of (E)-3-[5-[(3-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[5-[(3-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 288.35 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(3-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 107415115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).