(2S)-1-(2-ethylhexyl)pyrrolidine-2-carboxylic acid

C13H25NO2 — CID 18647560

IUPAC(2S)-1-(2-ethylhexyl)pyrrolidine-2-carboxylic acid
SMILESCCCCC(CC)CN1CCC[C@H]1C(=O)O
InChIInChI=1S/C13H25NO2/c1-3-5-7-11(4-2)10-14-9-6-8-12(14)13(15)16/h11-12H,3-10H2,1-2H3,(H,15,16)/t11?,12-/m0/s1
InChIKeyDAZKRQYCAHNFID-KIYNQFGBSA-N
MW227.35 g/mol
LogP2.75
Rot. Bonds7

About (2S)-1-(2-ethylhexyl)pyrrolidine-2-carboxylic acid

(2S)-1-(2-ethylhexyl)pyrrolidine-2-carboxylic acid (PubChem CID 18647560) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is (2S)-1-(2-ethylhexyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(2-ethylhexyl)pyrrolidine-2-carboxylic acid
PubChem CID18647560
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name(2S)-1-(2-ethylhexyl)pyrrolidine-2-carboxylic acid
SMILESCCCCC(CC)CN1CCC[C@H]1C(=O)O
InChIInChI=1S/C13H25NO2/c1-3-5-7-11(4-2)10-14-9-6-8-12(14)13(15)16/h11-12H,3-10H2,1-2H3,(H,15,16)/t11?,12-/m0/s1
InChIKeyDAZKRQYCAHNFID-KIYNQFGBSA-N
XLogP2.75
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 ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-Methyl-L-proline
CID 643474
N,N-Dimethylproline
CID 448301
1-Methylpyrrolidine-2-carboxylic acid
CID 557
(2R)-1-methylpyrrolidine-2-carboxylic acid
CID 854034
1-(4-Carboxy-2-methyl-butyryl)-pyrrolidine-2-carboxylic acid
CID 44317192
Tumonoic Acid D
CID 25111481
1-Propylpyrrolidine-2-carboxylic acid
CID 16769695
(2S)-1-(propan-2-yl)pyrrolidine-2-carboxylic acid
CID 45084886
1-(3-Methylbutyl)pyrrolidine-2-carboxylic acid
CID 16769128
1-[(2S)-4-carboxy-2-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 44305060
1-(4-Carboxy-2-methyl-pentanoyl)-pyrrolidine-2-carboxylic acid
CID 44459063
(2S)-1-octylpyrrolidine-2-carboxylic acid
CID 14694108

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-ethylhexyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(2-ethylhexyl)pyrrolidine-2-carboxylic acid (CID 18647560) is (2S)-1-(2-ethylhexyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(2-ethylhexyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(2-ethylhexyl)pyrrolidine-2-carboxylic acid is CCCCC(CC)CN1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(2-ethylhexyl)pyrrolidine-2-carboxylic acid?
The InChIKey is DAZKRQYCAHNFID-KIYNQFGBSA-N. The full InChI is InChI=1S/C13H25NO2/c1-3-5-7-11(4-2)10-14-9-6-8-12(14)13(15)16/h11-12H,3-10H2,1-2H3,(H,15,16)/t11?,12-/m0/s1.
What are the key properties of (2S)-1-(2-ethylhexyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(2-ethylhexyl)pyrrolidine-2-carboxylic acid has a molecular weight of 227.35 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-ethylhexyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18647560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).