(2S)-1-(hexan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid

C12H22N2O3 — CID 55050550

IUPAC(2S)-1-(hexan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESCCCCC(C)NC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C12H22N2O3/c1-3-4-6-9(2)13-12(17)14-8-5-7-10(14)11(15)16/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)/t9?,10-/m0/s1
InChIKeyWEDLMHLIXHKUJZ-AXDSSHIGSA-N
MW242.32 g/mol
LogP1.82
Rot. Bonds5

About (2S)-1-(hexan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid

(2S)-1-(hexan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid (PubChem CID 55050550) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is (2S)-1-(hexan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(hexan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
PubChem CID55050550
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name(2S)-1-(hexan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESCCCCC(C)NC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C12H22N2O3/c1-3-4-6-9(2)13-12(17)14-8-5-7-10(14)11(15)16/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)/t9?,10-/m0/s1
InChIKeyWEDLMHLIXHKUJZ-AXDSSHIGSA-N
XLogP1.82
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-methylhexan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 63925924
(2S)-1-(4-methylpentan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61197461
(2R)-1-(4-ethylsulfanylbutan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 104874921
1-(1-cyclopropylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 63996144
(2S)-1-(pentan-3-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61187396
(2S)-1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 54960242
(2S)-1-(2-methylpentan-3-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 54954942
(2R,4R)-1-(hexan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999993
(2R)-1-(hex-1-yn-3-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 106232425
1-(pentylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61183075
1-(1-phenylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 63010608
1-(1-pyrazol-1-ylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61460902

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(hexan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(hexan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid (CID 55050550) is (2S)-1-(hexan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(hexan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(hexan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid is CCCCC(C)NC(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(hexan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is WEDLMHLIXHKUJZ-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-3-4-6-9(2)13-12(17)14-8-5-7-10(14)11(15)16/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)/t9?,10-/m0/s1.
What are the key properties of (2S)-1-(hexan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(hexan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 242.32 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(hexan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 55050550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).