6-[(1-methylpyrrolidin-3-yl)carbamoylamino]hexanoic acid

C12H23N3O3 — CID 54950039

IUPAC6-[(1-methylpyrrolidin-3-yl)carbamoylamino]hexanoic acid
SMILESCN1CCC(NC(=O)NCCCCCC(=O)O)C1
InChIInChI=1S/C12H23N3O3/c1-15-8-6-10(9-15)14-12(18)13-7-4-2-3-5-11(16)17/h10H,2-9H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyQPFFCOTVXHVXHK-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.63
Rot. Bonds7

About 6-[(1-methylpyrrolidin-3-yl)carbamoylamino]hexanoic acid

6-[(1-methylpyrrolidin-3-yl)carbamoylamino]hexanoic acid (PubChem CID 54950039) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is 6-[(1-methylpyrrolidin-3-yl)carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[(1-methylpyrrolidin-3-yl)carbamoylamino]hexanoic acid
PubChem CID54950039
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name6-[(1-methylpyrrolidin-3-yl)carbamoylamino]hexanoic acid
SMILESCN1CCC(NC(=O)NCCCCCC(=O)O)C1
InChIInChI=1S/C12H23N3O3/c1-15-8-6-10(9-15)14-12(18)13-7-4-2-3-5-11(16)17/h10H,2-9H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyQPFFCOTVXHVXHK-UHFFFAOYSA-N
XLogP0.63
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[(1-methylpyrrolidin-3-yl)carbamoylamino]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(1-methylpiperidin-3-yl)carbamoylamino]heptanoic acid
CID 61223092
4-[(1-methylpiperidin-4-yl)carbamoylamino]butanoic acid
CID 61198226
12-[(1-acetylpiperidin-4-yl)carbamoylamino]dodecanoic acid
CID 148925401
7-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]heptanoic acid
CID 61206222
4,4-dimethyl-6-[(1-methylpyrrolidin-3-yl)carbamoylamino]hexanoic acid
CID 65287791
1-(2-hydroxyethyl)-3-(1-methylpyrrolidin-3-yl)urea
CID 117234415
5-[(1-methylpyrrolidin-3-yl)amino]-5-oxopentanoic acid
CID 61462313
1-(2-fluoroethyl)-3-(1-methylpyrrolidin-3-yl)urea
CID 131065223
5-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]pentanoic acid
CID 64667845
6-[(1-methylpyrrolidine-3-carbonyl)amino]hexanoic acid
CID 54938980
6-(cyclooctylcarbamoylamino)hexanoic acid
CID 61181259
N-(1-methylpyrrolidin-3-yl)-12-oxotridecanamide
CID 169229027

Frequently Asked Questions

What is the IUPAC name of 6-[(1-methylpyrrolidin-3-yl)carbamoylamino]hexanoic acid?
The IUPAC name of 6-[(1-methylpyrrolidin-3-yl)carbamoylamino]hexanoic acid (CID 54950039) is 6-[(1-methylpyrrolidin-3-yl)carbamoylamino]hexanoic acid.
What is the SMILES notation for 6-[(1-methylpyrrolidin-3-yl)carbamoylamino]hexanoic acid?
The canonical SMILES for 6-[(1-methylpyrrolidin-3-yl)carbamoylamino]hexanoic acid is CN1CCC(NC(=O)NCCCCCC(=O)O)C1.
What is the InChIKey of 6-[(1-methylpyrrolidin-3-yl)carbamoylamino]hexanoic acid?
The InChIKey is QPFFCOTVXHVXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-15-8-6-10(9-15)14-12(18)13-7-4-2-3-5-11(16)17/h10H,2-9H2,1H3,(H,16,17)(H2,13,14,18).
What are the key properties of 6-[(1-methylpyrrolidin-3-yl)carbamoylamino]hexanoic acid?
6-[(1-methylpyrrolidin-3-yl)carbamoylamino]hexanoic acid has a molecular weight of 257.33 g/mol, XLogP of 0.63, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-methylpyrrolidin-3-yl)carbamoylamino]hexanoic acid is sourced from PubChem (CID 54950039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).