3-ethyl-1-(2-methylpentyl)pyrrolidine-3-carboxylic acid

C13H25NO2 — CID 63148461

IUPAC3-ethyl-1-(2-methylpentyl)pyrrolidine-3-carboxylic acid
SMILESCCCC(C)CN1CCC(CC)(C(=O)O)C1
InChIInChI=1S/C13H25NO2/c1-4-6-11(3)9-14-8-7-13(5-2,10-14)12(15)16/h11H,4-10H2,1-3H3,(H,15,16)
InChIKeyQVPQVMKYVQNBNC-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.61
Rot. Bonds6

About 3-ethyl-1-(2-methylpentyl)pyrrolidine-3-carboxylic acid

3-ethyl-1-(2-methylpentyl)pyrrolidine-3-carboxylic acid (PubChem CID 63148461) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 3-ethyl-1-(2-methylpentyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-(2-methylpentyl)pyrrolidine-3-carboxylic acid
PubChem CID63148461
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name3-ethyl-1-(2-methylpentyl)pyrrolidine-3-carboxylic acid
SMILESCCCC(C)CN1CCC(CC)(C(=O)O)C1
InChIInChI=1S/C13H25NO2/c1-4-6-11(3)9-14-8-7-13(5-2,10-14)12(15)16/h11H,4-10H2,1-3H3,(H,15,16)
InChIKeyQVPQVMKYVQNBNC-UHFFFAOYSA-N
XLogP2.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(2-methylpentyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-(2-methylpentyl)pyrrolidine-3-carboxylic acid (CID 63148461) is 3-ethyl-1-(2-methylpentyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-(2-methylpentyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-(2-methylpentyl)pyrrolidine-3-carboxylic acid is CCCC(C)CN1CCC(CC)(C(=O)O)C1.
What is the InChIKey of 3-ethyl-1-(2-methylpentyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QVPQVMKYVQNBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-4-6-11(3)9-14-8-7-13(5-2,10-14)12(15)16/h11H,4-10H2,1-3H3,(H,15,16).
What are the key properties of 3-ethyl-1-(2-methylpentyl)pyrrolidine-3-carboxylic acid?
3-ethyl-1-(2-methylpentyl)pyrrolidine-3-carboxylic acid has a molecular weight of 227.35 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(2-methylpentyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63148461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).