(E)-3-[6-[(3-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid

C16H20N2O3 — CID 107415116

IUPAC(E)-3-[6-[(3-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESCC1CCC(CNC(=O)c2ccc(/C=C/C(=O)O)cn2)C1
InChIInChI=1S/C16H20N2O3/c1-11-2-3-13(8-11)10-18-16(21)14-6-4-12(9-17-14)5-7-15(19)20/h4-7,9,11,13H,2-3,8,10H2,1H3,(H,18,21)(H,19,20)/b7-5+
InChIKeyLHGFCACIFIWCKF-FNORWQNLSA-N
MW288.35 g/mol
LogP2.35
Rot. Bonds5

About (E)-3-[6-[(3-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-[(3-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid (PubChem CID 107415116) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (E)-3-[6-[(3-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[(3-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
PubChem CID107415116
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(E)-3-[6-[(3-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESCC1CCC(CNC(=O)c2ccc(/C=C/C(=O)O)cn2)C1
InChIInChI=1S/C16H20N2O3/c1-11-2-3-13(8-11)10-18-16(21)14-6-4-12(9-17-14)5-7-15(19)20/h4-7,9,11,13H,2-3,8,10H2,1H3,(H,18,21)(H,19,20)/b7-5+
InChIKeyLHGFCACIFIWCKF-FNORWQNLSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[(3-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[(3-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid (CID 107415116) is (E)-3-[6-[(3-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[(3-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[(3-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid is CC1CCC(CNC(=O)c2ccc(/C=C/C(=O)O)cn2)C1.
What is the InChIKey of (E)-3-[6-[(3-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is LHGFCACIFIWCKF-FNORWQNLSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-11-2-3-13(8-11)10-18-16(21)14-6-4-12(9-17-14)5-7-15(19)20/h4-7,9,11,13H,2-3,8,10H2,1H3,(H,18,21)(H,19,20)/b7-5+.
What are the key properties of (E)-3-[6-[(3-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[(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-[6-[(3-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 107415116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).