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

C12H20N2O2 — CID 65255418

IUPAC1-(4-cyano-4-methylpentyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C#N)CCCN1CCC(C(=O)O)C1
InChIInChI=1S/C12H20N2O2/c1-12(2,9-13)5-3-6-14-7-4-10(8-14)11(15)16/h10H,3-8H2,1-2H3,(H,15,16)
InChIKeyOFHZKFONBBQUQR-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.72
Rot. Bonds5

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

1-(4-cyano-4-methylpentyl)pyrrolidine-3-carboxylic acid (PubChem CID 65255418) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 1-(4-cyano-4-methylpentyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyano-4-methylpentyl)pyrrolidine-3-carboxylic acid
PubChem CID65255418
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name1-(4-cyano-4-methylpentyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C#N)CCCN1CCC(C(=O)O)C1
InChIInChI=1S/C12H20N2O2/c1-12(2,9-13)5-3-6-14-7-4-10(8-14)11(15)16/h10H,3-8H2,1-2H3,(H,15,16)
InChIKeyOFHZKFONBBQUQR-UHFFFAOYSA-N
XLogP1.72
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(4-cyano-4-methylpentyl)piperidine-3-carboxylate
CID 79421855
5-[(3S)-3-aminopyrrolidin-1-yl]-2,2-dimethylpentanenitrile
CID 115302336
2-[1-(4-cyano-4-methylpentyl)piperidin-3-yl]acetic acid
CID 65256104
5-(3-hydroxy-4-methylpiperidin-1-yl)-2,2-dimethylpentanenitrile
CID 103897919
1-(5-cyano-5-methylhexyl)-N-methylpiperidine-3-carboxamide
CID 106710159
2,2-dimethyl-5-[3-(methylamino)pyrrolidin-1-yl]pentanenitrile
CID 115300536
2-[1-(4-cyano-4-methylpentyl)azetidin-3-yl]acetic acid
CID 65254962
(2R)-2-[1-(4-cyano-4-methylpentyl)piperidin-4-yl]-2-hydroxyacetamide
CID 129490237
(3S)-1-(2-chloroethyl)pyrrolidine-3-carboxylic acid
CID 121473496
1-(3-methoxypropyl)pyrrolidine-3-carboxylic acid
CID 63032422
1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid
CID 64566121
1-(5-cyano-5-methylhexyl)-2-methylpyrrolidine-3-carboxylic acid
CID 106713241

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-4-methylpentyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-cyano-4-methylpentyl)pyrrolidine-3-carboxylic acid (CID 65255418) is 1-(4-cyano-4-methylpentyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-cyano-4-methylpentyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-cyano-4-methylpentyl)pyrrolidine-3-carboxylic acid is CC(C)(C#N)CCCN1CCC(C(=O)O)C1.
What is the InChIKey of 1-(4-cyano-4-methylpentyl)pyrrolidine-3-carboxylic acid?
The InChIKey is OFHZKFONBBQUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-12(2,9-13)5-3-6-14-7-4-10(8-14)11(15)16/h10H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 1-(4-cyano-4-methylpentyl)pyrrolidine-3-carboxylic acid?
1-(4-cyano-4-methylpentyl)pyrrolidine-3-carboxylic acid has a molecular weight of 224.30 g/mol, XLogP of 1.72, 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)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65255418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).