2-methyl-1-(3-methylpentanoyl)pyrrolidine-3-carboxylic acid

C12H21NO3 — CID 114873795

IUPAC2-methyl-1-(3-methylpentanoyl)pyrrolidine-3-carboxylic acid
SMILESCCC(C)CC(=O)N1CCC(C(=O)O)C1C
InChIInChI=1S/C12H21NO3/c1-4-8(2)7-11(14)13-6-5-10(9(13)3)12(15)16/h8-10H,4-7H2,1-3H3,(H,15,16)
InChIKeyYEKCQUKEDPNTLU-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.74
Rot. Bonds4

About 2-methyl-1-(3-methylpentanoyl)pyrrolidine-3-carboxylic acid

2-methyl-1-(3-methylpentanoyl)pyrrolidine-3-carboxylic acid (PubChem CID 114873795) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 2-methyl-1-(3-methylpentanoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(3-methylpentanoyl)pyrrolidine-3-carboxylic acid
PubChem CID114873795
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name2-methyl-1-(3-methylpentanoyl)pyrrolidine-3-carboxylic acid
SMILESCCC(C)CC(=O)N1CCC(C(=O)O)C1C
InChIInChI=1S/C12H21NO3/c1-4-8(2)7-11(14)13-6-5-10(9(13)3)12(15)16/h8-10H,4-7H2,1-3H3,(H,15,16)
InChIKeyYEKCQUKEDPNTLU-UHFFFAOYSA-N
XLogP1.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-2-methyl-1-(3-methylbutanoyl)piperidine-3-carboxylic acid
CID 122114574
1-(4-amino-3-methoxybutanoyl)-2-methylpyrrolidine-3-carboxylic acid
CID 103156198
(2R,3S)-2-methylpyrrolidine-1,3-dicarboxylic acid
CID 137367540
1-decanoyl-2-methylpyrrolidine-3-carboxylic acid
CID 79363466
1-[1-hydroxypropan-2-yl(methyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 104553133
2-methyl-1-[3-(methylamino)propanoyl]pyrrolidine-3-carboxylic acid
CID 79372570
(2S,3S)-1-(2-butan-2-yloxyacetyl)-2-methylpiperidine-3-carboxylic acid
CID 122116867
(2S,3S)-2-methyl-1-(2-methylbutanoyl)piperidine-3-carboxylic acid
CID 122115222
1-[butyl(ethyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79382684
5-(2,3-dimethylpiperidin-1-yl)-3-methyl-5-oxopentanoic acid
CID 62964423
1-[2-methoxyethyl(pentan-3-yl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79377381
(2S,3S)-2-methyl-1-[3-(4-propan-2-ylphenyl)butanoyl]piperidine-3-carboxylic acid
CID 122115975

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylpentanoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 2-methyl-1-(3-methylpentanoyl)pyrrolidine-3-carboxylic acid (CID 114873795) is 2-methyl-1-(3-methylpentanoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(3-methylpentanoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 2-methyl-1-(3-methylpentanoyl)pyrrolidine-3-carboxylic acid is CCC(C)CC(=O)N1CCC(C(=O)O)C1C.
What is the InChIKey of 2-methyl-1-(3-methylpentanoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is YEKCQUKEDPNTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-4-8(2)7-11(14)13-6-5-10(9(13)3)12(15)16/h8-10H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 2-methyl-1-(3-methylpentanoyl)pyrrolidine-3-carboxylic acid?
2-methyl-1-(3-methylpentanoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 227.30 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylpentanoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 114873795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).