6-[(1-methylpyrrolidine-3-carbonyl)amino]hexanoic acid

C12H22N2O3 — CID 54938980

IUPAC6-[(1-methylpyrrolidine-3-carbonyl)amino]hexanoic acid
SMILESCN1CCC(C(=O)NCCCCCC(=O)O)C1
InChIInChI=1S/C12H22N2O3/c1-14-8-6-10(9-14)12(17)13-7-4-2-3-5-11(15)16/h10H,2-9H2,1H3,(H,13,17)(H,15,16)
InChIKeyROTGSHDSCDFIBS-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.70
Rot. Bonds7

About 6-[(1-methylpyrrolidine-3-carbonyl)amino]hexanoic acid

6-[(1-methylpyrrolidine-3-carbonyl)amino]hexanoic acid (PubChem CID 54938980) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 6-[(1-methylpyrrolidine-3-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(1-methylpyrrolidine-3-carbonyl)amino]hexanoic acid
PubChem CID54938980
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name6-[(1-methylpyrrolidine-3-carbonyl)amino]hexanoic acid
SMILESCN1CCC(C(=O)NCCCCCC(=O)O)C1
InChIInChI=1S/C12H22N2O3/c1-14-8-6-10(9-14)12(17)13-7-4-2-3-5-11(15)16/h10H,2-9H2,1H3,(H,13,17)(H,15,16)
InChIKeyROTGSHDSCDFIBS-UHFFFAOYSA-N
XLogP0.70
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]heptanoic acid
CID 61206222
6-[(1-methylpyrrolidin-3-yl)carbamoylamino]hexanoic acid
CID 54950039
1-methyl-N-[2-(methylamino)ethyl]pyrrolidine-3-carboxamide
CID 62656990
6-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]hexanoic acid
CID 119220092
6-(cyclobutanecarbonylamino)hexanoic acid
CID 16786054
5-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]pentanoic acid
CID 62032483
2-methyl-4-[(1-methylpyrrolidine-3-carbonyl)amino]butanoic acid
CID 80539207
7-(cyclooctanecarbonylamino)heptanoic acid
CID 65019467
5-[(1-methylsulfonylpiperidine-3-carbonyl)amino]pentanoic acid
CID 62032860
N-[2-(dimethylamino)ethyl]-1-methylpyrrolidine-3-carboxamide
CID 110849594
6-[(4-ethylpiperidine-1-carbonyl)amino]hexanoic acid
CID 61421416
7-[(4-ethylpiperidine-1-carbonyl)amino]heptanoic acid
CID 61421852

Frequently Asked Questions

What is the IUPAC name of 6-[(1-methylpyrrolidine-3-carbonyl)amino]hexanoic acid?
The IUPAC name of 6-[(1-methylpyrrolidine-3-carbonyl)amino]hexanoic acid (CID 54938980) is 6-[(1-methylpyrrolidine-3-carbonyl)amino]hexanoic acid.
What is the SMILES notation for 6-[(1-methylpyrrolidine-3-carbonyl)amino]hexanoic acid?
The canonical SMILES for 6-[(1-methylpyrrolidine-3-carbonyl)amino]hexanoic acid is CN1CCC(C(=O)NCCCCCC(=O)O)C1.
What is the InChIKey of 6-[(1-methylpyrrolidine-3-carbonyl)amino]hexanoic acid?
The InChIKey is ROTGSHDSCDFIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-14-8-6-10(9-14)12(17)13-7-4-2-3-5-11(15)16/h10H,2-9H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 6-[(1-methylpyrrolidine-3-carbonyl)amino]hexanoic acid?
6-[(1-methylpyrrolidine-3-carbonyl)amino]hexanoic acid has a molecular weight of 242.32 g/mol, XLogP of 0.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-methylpyrrolidine-3-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 54938980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).