2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid

C12H22N2O4 — CID 61409614

IUPAC2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)N1CCCC1CO)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-3-6-12(2,10(16)17)13-11(18)14-7-4-5-9(14)8-15/h9,15H,3-8H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyOFMSFXYYSWJVES-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.80
Rot. Bonds5

About 2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid

2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid (PubChem CID 61409614) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid
PubChem CID61409614
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)N1CCCC1CO)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-3-6-12(2,10(16)17)13-11(18)14-7-4-5-9(14)8-15/h9,15H,3-8H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyOFMSFXYYSWJVES-UHFFFAOYSA-N
XLogP0.80
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-2-[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 79804147
3,3,3-trifluoro-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]-2-methylpropanoic acid
CID 116635696
2-[(2-ethylazepane-1-carbonyl)amino]-2-methylbutanoic acid
CID 113441850
2-(azepane-1-carbonylamino)-2-methylpentanoic acid
CID 61188531
(2R)-N-butyl-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 78993815
2-[(2-ethylpiperidine-1-carbonyl)amino]-2-methylpropanoic acid
CID 61267134
N-(5,5-dimethylhexyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111428245
2-[(2-cyclopentylpyrrolidine-1-carbonyl)amino]-2-methylbutanoic acid
CID 79801990
2-(hydroxymethyl)-N-propylpiperidine-1-carboxamide
CID 43574129
2-[(2-ethylpiperidine-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79801729
2-[(5-ethyl-2-methylmorpholine-4-carbonyl)amino]-2-methylpentanoic acid
CID 61424809
2-methyl-2-[(2-methyl-3-oxopiperazine-1-carbonyl)amino]pentanoic acid
CID 63607471

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid?
The IUPAC name of 2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid (CID 61409614) is 2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid?
The canonical SMILES for 2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid is CCCC(C)(NC(=O)N1CCCC1CO)C(=O)O.
What is the InChIKey of 2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid?
The InChIKey is OFMSFXYYSWJVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-3-6-12(2,10(16)17)13-11(18)14-7-4-5-9(14)8-15/h9,15H,3-8H2,1-2H3,(H,13,18)(H,16,17).
What are the key properties of 2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid?
2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid is sourced from PubChem (CID 61409614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).