1-(4-cyano-4-methylpentyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H19F3N2O2 — CID 65254809

IUPAC1-(4-cyano-4-methylpentyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C#N)CCCN1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C13H19F3N2O2/c1-11(2,8-17)4-3-6-18-7-5-12(9-18,10(19)20)13(14,15)16/h3-7,9H2,1-2H3,(H,19,20)
InChIKeyLMYYRKDMAITMOC-UHFFFAOYSA-N
MW292.30 g/mol
LogP2.66
Rot. Bonds5

About 1-(4-cyano-4-methylpentyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(4-cyano-4-methylpentyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 65254809) has the molecular formula C13H19F3N2O2 and a molecular weight of 292.30 g/mol. Its IUPAC name is 1-(4-cyano-4-methylpentyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyano-4-methylpentyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID65254809
Molecular FormulaC13H19F3N2O2
Molecular Weight292.30 g/mol
Exact Mass292.14
IUPAC Name1-(4-cyano-4-methylpentyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C#N)CCCN1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C13H19F3N2O2/c1-11(2,8-17)4-3-6-18-7-5-12(9-18,10(19)20)13(14,15)16/h3-7,9H2,1-2H3,(H,19,20)
InChIKeyLMYYRKDMAITMOC-UHFFFAOYSA-N
XLogP2.66
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-4-methylpentyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-cyano-4-methylpentyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 65254809) is 1-(4-cyano-4-methylpentyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-cyano-4-methylpentyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-cyano-4-methylpentyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(C)(C#N)CCCN1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(4-cyano-4-methylpentyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is LMYYRKDMAITMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O2/c1-11(2,8-17)4-3-6-18-7-5-12(9-18,10(19)20)13(14,15)16/h3-7,9H2,1-2H3,(H,19,20).
What are the key properties of 1-(4-cyano-4-methylpentyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(4-cyano-4-methylpentyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 292.30 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-4-methylpentyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65254809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).