1-methylpyrrolidine-2-carboxylic acid;hydrate

C6H13NO3 — CID 2849411

IUPAC1-methylpyrrolidine-2-carboxylic acid;hydrate
SMILESCN1CCCC1C(=O)O.O
InChIInChI=1S/C6H11NO2.H2O/c1-7-4-2-3-5(7)6(8)9;/h5H,2-4H2,1H3,(H,8,9);1H2
InChIKeyIXBKFJZWNAVSHW-UHFFFAOYSA-N
MW147.17 g/mol
LogP-0.66
Rot. Bonds1

About 1-methylpyrrolidine-2-carboxylic acid;hydrate

1-methylpyrrolidine-2-carboxylic acid;hydrate (PubChem CID 2849411) has the molecular formula C6H13NO3 and a molecular weight of 147.17 g/mol. Its IUPAC name is 1-methylpyrrolidine-2-carboxylic acid;hydrate.

Molecular Properties

Compound Name1-methylpyrrolidine-2-carboxylic acid;hydrate
PubChem CID2849411
Molecular FormulaC6H13NO3
Molecular Weight147.17 g/mol
Exact Mass147.09
IUPAC Name1-methylpyrrolidine-2-carboxylic acid;hydrate
SMILESCN1CCCC1C(=O)O.O
InChIInChI=1S/C6H11NO2.H2O/c1-7-4-2-3-5(7)6(8)9;/h5H,2-4H2,1H3,(H,8,9);1H2
InChIKeyIXBKFJZWNAVSHW-UHFFFAOYSA-N
XLogP-0.66
TPSA72.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.17
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-methylpyrrolidine-2-carboxylic acid;hydrate 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

(2S)-1-methylpyrrolidine-2-carboxylic acid
CID 158548617
hydron;1-methylpiperidine-2-carboxylic acid;chloride
CID 44558462
(2R)-1-methylpiperidine-2-carboxylic acid;1-[(2R)-1-methylpiperidin-2-yl]ethanone
CID 160589871
1-(1-methylpyrrolidine-2-carbonyl)piperidine-4-carboxylic acid
CID 110837392
(2S)-1-methylpyrrolidine-2-carboxamide
CID 14245857
azepan-1-yl-(1-methylpyrrolidin-2-yl)methanone
CID 110856335
1-(1-methylpyrrolidine-2-carbonyl)piperidine-3-carboxylic acid
CID 110837391
potassium (2S)-1-methylpyrrolidine-2-carboxylate
CID 169244754
1-methylpyrrolidine-2-carboxamide;hydrochloride
CID 66716063
(2S)-1-hydroxypyrrolidine-2-carboxylic acid;hydrate
CID 156642898
methane;1-(1-methylpyrrolidin-2-yl)propan-1-one
CID 159643972
methyl 1-methylpyrrolidine-2-carboxylate
CID 529062

Frequently Asked Questions

What is the IUPAC name of 1-methylpyrrolidine-2-carboxylic acid;hydrate?
The IUPAC name of 1-methylpyrrolidine-2-carboxylic acid;hydrate (CID 2849411) is 1-methylpyrrolidine-2-carboxylic acid;hydrate.
What is the SMILES notation for 1-methylpyrrolidine-2-carboxylic acid;hydrate?
The canonical SMILES for 1-methylpyrrolidine-2-carboxylic acid;hydrate is CN1CCCC1C(=O)O.O.
What is the InChIKey of 1-methylpyrrolidine-2-carboxylic acid;hydrate?
The InChIKey is IXBKFJZWNAVSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2.H2O/c1-7-4-2-3-5(7)6(8)9;/h5H,2-4H2,1H3,(H,8,9);1H2.
What are the key properties of 1-methylpyrrolidine-2-carboxylic acid;hydrate?
1-methylpyrrolidine-2-carboxylic acid;hydrate has a molecular weight of 147.17 g/mol, XLogP of -0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpyrrolidine-2-carboxylic acid;hydrate is sourced from PubChem (CID 2849411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).