5-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid

C12H22N2O4 — CID 104686905

IUPAC5-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid
SMILESCC(CCCNC(=O)N1CCC(CO)C1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-9(11(16)17)3-2-5-13-12(18)14-6-4-10(7-14)8-15/h9-10,15H,2-8H2,1H3,(H,13,18)(H,16,17)
InChIKeyMNOIRDAAIMUFMD-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.51
Rot. Bonds6

About 5-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid

5-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid (PubChem CID 104686905) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 5-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid
PubChem CID104686905
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name5-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid
SMILESCC(CCCNC(=O)N1CCC(CO)C1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-9(11(16)17)3-2-5-13-12(18)14-6-4-10(7-14)8-15/h9-10,15H,2-8H2,1H3,(H,13,18)(H,16,17)
InChIKeyMNOIRDAAIMUFMD-UHFFFAOYSA-N
XLogP0.51
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(hydroxymethyl)-N-(4-methylpentyl)pyrrolidine-1-carboxamide
CID 111443668
2-methyl-5-[(4-methylpiperidine-1-carbonyl)amino]pentanoic acid
CID 113440701
5-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid
CID 104686906
5-[(4-carbamoylpiperidine-1-carbonyl)amino]-2-methylpentanoic acid
CID 104686059
3-(hydroxymethyl)-N-propylpyrrolidine-1-carboxamide
CID 62371161
5-[[2-(hydroxymethyl)morpholine-4-carbonyl]amino]-2-methylpentanoic acid
CID 104686844
4-[2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]ethyl]heptanoic acid
CID 115965821
4-[(4-hydroxypiperidine-1-carbonyl)amino]-2-methylbutanoic acid
CID 80540824
3-hydroxy-2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]propanoic acid
CID 112626765
4-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-2-methylbutanoic acid
CID 80541126
4-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-2-methylbutanoic acid
CID 114679498
2-methyl-5-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]pentanoic acid
CID 106315791

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid?
The IUPAC name of 5-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid (CID 104686905) is 5-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid?
The canonical SMILES for 5-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid is CC(CCCNC(=O)N1CCC(CO)C1)C(=O)O.
What is the InChIKey of 5-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid?
The InChIKey is MNOIRDAAIMUFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-9(11(16)17)3-2-5-13-12(18)14-6-4-10(7-14)8-15/h9-10,15H,2-8H2,1H3,(H,13,18)(H,16,17).
What are the key properties of 5-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid?
5-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.51, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid is sourced from PubChem (CID 104686905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).