2-cyclopentyl-3-methoxy-2-[(5-methyl-3-pyridinyl)methyl]-3-oxopropanoic acid

C16H21NO4 — CID 102880108

IUPAC2-cyclopentyl-3-methoxy-2-[(5-methyl-3-pyridinyl)methyl]-3-oxopropanoic acid
SMILESCOC(=O)C(Cc1cncc(C)c1)(C(=O)O)C1CCCC1
InChIInChI=1S/C16H21NO4/c1-11-7-12(10-17-9-11)8-16(14(18)19,15(20)21-2)13-5-3-4-6-13/h7,9-10,13H,3-6,8H2,1-2H3,(H,18,19)
InChIKeySFRUXCNPFUIFQL-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.37
Rot. Bonds5

About 2-cyclopentyl-3-methoxy-2-[(5-methyl-3-pyridinyl)methyl]-3-oxopropanoic acid

2-cyclopentyl-3-methoxy-2-[(5-methyl-3-pyridinyl)methyl]-3-oxopropanoic acid (PubChem CID 102880108) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-cyclopentyl-3-methoxy-2-[(5-methyl-3-pyridinyl)methyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-cyclopentyl-3-methoxy-2-[(5-methyl-3-pyridinyl)methyl]-3-oxopropanoic acid
PubChem CID102880108
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-cyclopentyl-3-methoxy-2-[(5-methyl-3-pyridinyl)methyl]-3-oxopropanoic acid
SMILESCOC(=O)C(Cc1cncc(C)c1)(C(=O)O)C1CCCC1
InChIInChI=1S/C16H21NO4/c1-11-7-12(10-17-9-11)8-16(14(18)19,15(20)21-2)13-5-3-4-6-13/h7,9-10,13H,3-6,8H2,1-2H3,(H,18,19)
InChIKeySFRUXCNPFUIFQL-UHFFFAOYSA-N
XLogP2.37
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-3-methoxy-2-[(5-methyl-3-pyridinyl)methyl]-3-oxopropanoic acid?
The IUPAC name of 2-cyclopentyl-3-methoxy-2-[(5-methyl-3-pyridinyl)methyl]-3-oxopropanoic acid (CID 102880108) is 2-cyclopentyl-3-methoxy-2-[(5-methyl-3-pyridinyl)methyl]-3-oxopropanoic acid.
What is the SMILES notation for 2-cyclopentyl-3-methoxy-2-[(5-methyl-3-pyridinyl)methyl]-3-oxopropanoic acid?
The canonical SMILES for 2-cyclopentyl-3-methoxy-2-[(5-methyl-3-pyridinyl)methyl]-3-oxopropanoic acid is COC(=O)C(Cc1cncc(C)c1)(C(=O)O)C1CCCC1.
What is the InChIKey of 2-cyclopentyl-3-methoxy-2-[(5-methyl-3-pyridinyl)methyl]-3-oxopropanoic acid?
The InChIKey is SFRUXCNPFUIFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11-7-12(10-17-9-11)8-16(14(18)19,15(20)21-2)13-5-3-4-6-13/h7,9-10,13H,3-6,8H2,1-2H3,(H,18,19).
What are the key properties of 2-cyclopentyl-3-methoxy-2-[(5-methyl-3-pyridinyl)methyl]-3-oxopropanoic acid?
2-cyclopentyl-3-methoxy-2-[(5-methyl-3-pyridinyl)methyl]-3-oxopropanoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-3-methoxy-2-[(5-methyl-3-pyridinyl)methyl]-3-oxopropanoic acid is sourced from PubChem (CID 102880108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).