2-[(3-methylpyrrolidine-3-carbonyl)amino]hexanoic acid

C12H22N2O3 — CID 63141860

IUPAC2-[(3-methylpyrrolidine-3-carbonyl)amino]hexanoic acid
SMILESCCCCC(NC(=O)C1(C)CCNC1)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-3-4-5-9(10(15)16)14-11(17)12(2)6-7-13-8-12/h9,13H,3-8H2,1-2H3,(H,14,17)(H,15,16)
InChIKeySFQDBDWPRVNLEY-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.75
Rot. Bonds6

About 2-[(3-methylpyrrolidine-3-carbonyl)amino]hexanoic acid

2-[(3-methylpyrrolidine-3-carbonyl)amino]hexanoic acid (PubChem CID 63141860) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-[(3-methylpyrrolidine-3-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name2-[(3-methylpyrrolidine-3-carbonyl)amino]hexanoic acid
PubChem CID63141860
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name2-[(3-methylpyrrolidine-3-carbonyl)amino]hexanoic acid
SMILESCCCCC(NC(=O)C1(C)CCNC1)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-3-4-5-9(10(15)16)14-11(17)12(2)6-7-13-8-12/h9,13H,3-8H2,1-2H3,(H,14,17)(H,15,16)
InChIKeySFQDBDWPRVNLEY-UHFFFAOYSA-N
XLogP0.75
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(3-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 63141298
(2S)-2-[(3-methylpyrrolidine-3-carbonyl)amino]-4-phenylbutanoic acid
CID 104983323
(2R)-4-hydroxy-2-[(3-methylpiperidine-3-carbonyl)amino]butanoic acid
CID 107825163
(2R)-2-[(1-methylcyclopropanecarbonyl)amino]pentanoic acid
CID 165451319
2-[(4-methylpiperidine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 63122631
2-[(2-ethylpyrrolidine-2-carbonyl)amino]hexanoic acid
CID 83072051
3-methyl-N-(1-phenylbutyl)pyrrolidine-3-carboxamide
CID 63139520
(2R)-3,3-dimethyl-2-[(3-methylpyrrolidine-3-carbonyl)amino]butanoic acid
CID 113353123
2-methyl-3-[(3-methylpyrrolidine-3-carbonyl)amino]propanoic acid
CID 63142174
(2S)-3,3-dimethyl-2-[(3-methylpyrrolidine-3-carbonyl)amino]butanoic acid
CID 63141735
(2S)-2-[(3,3-dimethylpyrrolidine-1-carbonyl)amino]hexanoic acid
CID 107146319
(2S)-2-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]pentanedioic acid
CID 63710248

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylpyrrolidine-3-carbonyl)amino]hexanoic acid?
The IUPAC name of 2-[(3-methylpyrrolidine-3-carbonyl)amino]hexanoic acid (CID 63141860) is 2-[(3-methylpyrrolidine-3-carbonyl)amino]hexanoic acid.
What is the SMILES notation for 2-[(3-methylpyrrolidine-3-carbonyl)amino]hexanoic acid?
The canonical SMILES for 2-[(3-methylpyrrolidine-3-carbonyl)amino]hexanoic acid is CCCCC(NC(=O)C1(C)CCNC1)C(=O)O.
What is the InChIKey of 2-[(3-methylpyrrolidine-3-carbonyl)amino]hexanoic acid?
The InChIKey is SFQDBDWPRVNLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-3-4-5-9(10(15)16)14-11(17)12(2)6-7-13-8-12/h9,13H,3-8H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 2-[(3-methylpyrrolidine-3-carbonyl)amino]hexanoic acid?
2-[(3-methylpyrrolidine-3-carbonyl)amino]hexanoic acid has a molecular weight of 242.32 g/mol, XLogP of 0.75, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylpyrrolidine-3-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 63141860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).