(E)-3-[2-[(1-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid

C16H20N2O3 — CID 107525906

IUPAC(E)-3-[2-[(1-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESCC1(CNC(=O)c2ncccc2/C=C/C(=O)O)CCCC1
InChIInChI=1S/C16H20N2O3/c1-16(8-2-3-9-16)11-18-15(21)14-12(5-4-10-17-14)6-7-13(19)20/h4-7,10H,2-3,8-9,11H2,1H3,(H,18,21)(H,19,20)/b7-6+
InChIKeyPZZXLEKGLDBFJN-VOTSOKGWSA-N
MW288.35 g/mol
LogP2.49
Rot. Bonds5

About (E)-3-[2-[(1-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid

(E)-3-[2-[(1-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid (PubChem CID 107525906) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (E)-3-[2-[(1-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(1-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
PubChem CID107525906
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(E)-3-[2-[(1-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESCC1(CNC(=O)c2ncccc2/C=C/C(=O)O)CCCC1
InChIInChI=1S/C16H20N2O3/c1-16(8-2-3-9-16)11-18-15(21)14-12(5-4-10-17-14)6-7-13(19)20/h4-7,10H,2-3,8-9,11H2,1H3,(H,18,21)(H,19,20)/b7-6+
InChIKeyPZZXLEKGLDBFJN-VOTSOKGWSA-N
XLogP2.49
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 ≤ 52.49
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

(E)-3-[2-(propylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525731
(E)-3-[2-(cyclobutylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525658
(E)-3-[2-[(3-methyloxolan-3-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107526036
(E)-3-[2-(3,3,3-trifluoropropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525886
(E)-3-[2-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525657
(E)-3-[2-(pyrimidin-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525691
(E)-3-[2-[(3-amino-3-oxopropyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525694
(E)-3-[2-(piperidin-1-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107526001
(E)-3-[2-(oxolan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525643
(E)-3-[2-[(2-methylpyrazol-3-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525892
(E)-3-[2-[(4-methylpiperazin-1-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107526002
(E)-3-[2-(3-methylsulfinylbutylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107526045

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(1-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(1-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid (CID 107525906) is (E)-3-[2-[(1-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(1-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(1-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid is CC1(CNC(=O)c2ncccc2/C=C/C(=O)O)CCCC1.
What is the InChIKey of (E)-3-[2-[(1-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is PZZXLEKGLDBFJN-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-16(8-2-3-9-16)11-18-15(21)14-12(5-4-10-17-14)6-7-13(19)20/h4-7,10H,2-3,8-9,11H2,1H3,(H,18,21)(H,19,20)/b7-6+.
What are the key properties of (E)-3-[2-[(1-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[2-[(1-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 288.35 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(1-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 107525906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).