2-cyclopentyl-2-methoxycarbonyl-4-(1-methylpyrazol-4-yl)butanoic acid

C15H22N2O4 — CID 103023327

IUPAC2-cyclopentyl-2-methoxycarbonyl-4-(1-methylpyrazol-4-yl)butanoic acid
SMILESCOC(=O)C(CCc1cnn(C)c1)(C(=O)O)C1CCCC1
InChIInChI=1S/C15H22N2O4/c1-17-10-11(9-16-17)7-8-15(13(18)19,14(20)21-2)12-5-3-4-6-12/h9-10,12H,3-8H2,1-2H3,(H,18,19)
InChIKeyYJOYLAKUYSINIR-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.79
Rot. Bonds6

About 2-cyclopentyl-2-methoxycarbonyl-4-(1-methylpyrazol-4-yl)butanoic acid

2-cyclopentyl-2-methoxycarbonyl-4-(1-methylpyrazol-4-yl)butanoic acid (PubChem CID 103023327) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-cyclopentyl-2-methoxycarbonyl-4-(1-methylpyrazol-4-yl)butanoic acid.

Molecular Properties

Compound Name2-cyclopentyl-2-methoxycarbonyl-4-(1-methylpyrazol-4-yl)butanoic acid
PubChem CID103023327
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name2-cyclopentyl-2-methoxycarbonyl-4-(1-methylpyrazol-4-yl)butanoic acid
SMILESCOC(=O)C(CCc1cnn(C)c1)(C(=O)O)C1CCCC1
InChIInChI=1S/C15H22N2O4/c1-17-10-11(9-16-17)7-8-15(13(18)19,14(20)21-2)12-5-3-4-6-12/h9-10,12H,3-8H2,1-2H3,(H,18,19)
InChIKeyYJOYLAKUYSINIR-UHFFFAOYSA-N
XLogP1.79
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-cycloheptyl-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103007553
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CID 103974632
2-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]but-3-enoic acid
CID 103005142
1-cyclopentyl-2-(1-methylpyrazol-4-yl)ethanone
CID 62127487
2-cyclopentyl-2-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methoxy-3-oxopropanoic acid
CID 103974708
2-cyclopentyl-2-methoxycarbonyl-6-methylheptanoic acid
CID 103974712
N-(cyclobutylmethyl)-3-(1-methylpyrazol-4-yl)propanamide
CID 94609346
1-cyclohexyl-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 2932925
2-(aminomethyl)-4-(1-methylpyrazol-4-yl)-2-phenylbutanoic acid
CID 106489399
2-(1-methylpyrazol-4-yl)ethane-1,1,1-tricarboxylic acid
CID 91254257
N-[2-(1-methylpyrazol-4-yl)ethyl]cyclopentanamine
CID 112730166
1-cyclopentyl-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 43370784

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-2-methoxycarbonyl-4-(1-methylpyrazol-4-yl)butanoic acid?
The IUPAC name of 2-cyclopentyl-2-methoxycarbonyl-4-(1-methylpyrazol-4-yl)butanoic acid (CID 103023327) is 2-cyclopentyl-2-methoxycarbonyl-4-(1-methylpyrazol-4-yl)butanoic acid.
What is the SMILES notation for 2-cyclopentyl-2-methoxycarbonyl-4-(1-methylpyrazol-4-yl)butanoic acid?
The canonical SMILES for 2-cyclopentyl-2-methoxycarbonyl-4-(1-methylpyrazol-4-yl)butanoic acid is COC(=O)C(CCc1cnn(C)c1)(C(=O)O)C1CCCC1.
What is the InChIKey of 2-cyclopentyl-2-methoxycarbonyl-4-(1-methylpyrazol-4-yl)butanoic acid?
The InChIKey is YJOYLAKUYSINIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-17-10-11(9-16-17)7-8-15(13(18)19,14(20)21-2)12-5-3-4-6-12/h9-10,12H,3-8H2,1-2H3,(H,18,19).
What are the key properties of 2-cyclopentyl-2-methoxycarbonyl-4-(1-methylpyrazol-4-yl)butanoic acid?
2-cyclopentyl-2-methoxycarbonyl-4-(1-methylpyrazol-4-yl)butanoic acid has a molecular weight of 294.35 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-2-methoxycarbonyl-4-(1-methylpyrazol-4-yl)butanoic acid is sourced from PubChem (CID 103023327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).