2-[[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]methyl]cyclopentane-1-carboxylic acid

C16H27N3O2 — CID 83084004

IUPAC2-[[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]methyl]cyclopentane-1-carboxylic acid
SMILESCn1cc(CNCC2CCCC2C(=O)O)c(C(C)(C)C)n1
InChIInChI=1S/C16H27N3O2/c1-16(2,3)14-12(10-19(4)18-14)9-17-8-11-6-5-7-13(11)15(20)21/h10-11,13,17H,5-9H2,1-4H3,(H,20,21)
InChIKeyBMFFSOQOBYXRFY-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.31
Rot. Bonds5

About 2-[[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]methyl]cyclopentane-1-carboxylic acid

2-[[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]methyl]cyclopentane-1-carboxylic acid (PubChem CID 83084004) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-[[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]methyl]cyclopentane-1-carboxylic acid
PubChem CID83084004
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name2-[[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]methyl]cyclopentane-1-carboxylic acid
SMILESCn1cc(CNCC2CCCC2C(=O)O)c(C(C)(C)C)n1
InChIInChI=1S/C16H27N3O2/c1-16(2,3)14-12(10-19(4)18-14)9-17-8-11-6-5-7-13(11)15(20)21/h10-11,13,17H,5-9H2,1-4H3,(H,20,21)
InChIKeyBMFFSOQOBYXRFY-UHFFFAOYSA-N
XLogP2.31
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]methyl]cyclopentane-1-carboxylic acid (CID 83084004) is 2-[[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]methyl]cyclopentane-1-carboxylic acid is Cn1cc(CNCC2CCCC2C(=O)O)c(C(C)(C)C)n1.
What is the InChIKey of 2-[[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]methyl]cyclopentane-1-carboxylic acid?
The InChIKey is BMFFSOQOBYXRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-16(2,3)14-12(10-19(4)18-14)9-17-8-11-6-5-7-13(11)15(20)21/h10-11,13,17H,5-9H2,1-4H3,(H,20,21).
What are the key properties of 2-[[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]methyl]cyclopentane-1-carboxylic acid?
2-[[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]methyl]cyclopentane-1-carboxylic acid has a molecular weight of 293.41 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 83084004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).