1-octan-2-ylpyrrolidine-2-carboxylic acid

C13H25NO2 — CID 65056476

IUPAC1-octan-2-ylpyrrolidine-2-carboxylic acid
SMILESCCCCCCC(C)N1CCCC1C(=O)O
InChIInChI=1S/C13H25NO2/c1-3-4-5-6-8-11(2)14-10-7-9-12(14)13(15)16/h11-12H,3-10H2,1-2H3,(H,15,16)
InChIKeyOZKVSYQPHOHBIT-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.89
Rot. Bonds7

About 1-octan-2-ylpyrrolidine-2-carboxylic acid

1-octan-2-ylpyrrolidine-2-carboxylic acid (PubChem CID 65056476) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-octan-2-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-octan-2-ylpyrrolidine-2-carboxylic acid
PubChem CID65056476
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name1-octan-2-ylpyrrolidine-2-carboxylic acid
SMILESCCCCCCC(C)N1CCCC1C(=O)O
InChIInChI=1S/C13H25NO2/c1-3-4-5-6-8-11(2)14-10-7-9-12(14)13(15)16/h11-12H,3-10H2,1-2H3,(H,15,16)
InChIKeyOZKVSYQPHOHBIT-UHFFFAOYSA-N
XLogP2.89
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1-heptan-2-ylpyrrolidin-2-yl)-piperazin-1-ylmethanone
CID 80557727
1-(6,6,6-trifluorohexan-2-yl)piperidine-2-carboxylic acid
CID 116536169
(2S)-1-[(2R)-2-methyldecanoyl]pyrrolidine-2-carboxylic acid
CID 102411340
1-nonylpyrrolidine-2-carboxylic acid
CID 43441741
CID 172742310
CID 172742310
1-octan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471558
1-(1-carboxyethyl)pyrrolidine-2-carboxylic acid
CID 110185971
1-pentylpyrrolidine-2-carboxylic acid;sulfane
CID 174808239
(2R)-1-nonanoylpyrrolidine-2-carboxylic acid
CID 69287146
(2S)-1-[6-amino-1-hydroxy-2-[hydroxy(octyl)phosphoryl]oxyhexyl]pyrrolidine-2-carboxylic acid
CID 88609794
2-octan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 65061827
1-[1-(4-bromophenyl)pentyl]pyrrolidine-2-carboxylic acid
CID 4650051

Frequently Asked Questions

What is the IUPAC name of 1-octan-2-ylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-octan-2-ylpyrrolidine-2-carboxylic acid (CID 65056476) is 1-octan-2-ylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-octan-2-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-octan-2-ylpyrrolidine-2-carboxylic acid is CCCCCCC(C)N1CCCC1C(=O)O.
What is the InChIKey of 1-octan-2-ylpyrrolidine-2-carboxylic acid?
The InChIKey is OZKVSYQPHOHBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-3-4-5-6-8-11(2)14-10-7-9-12(14)13(15)16/h11-12H,3-10H2,1-2H3,(H,15,16).
What are the key properties of 1-octan-2-ylpyrrolidine-2-carboxylic acid?
1-octan-2-ylpyrrolidine-2-carboxylic acid has a molecular weight of 227.35 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octan-2-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 65056476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).