1-[(1-methylpyrrol-3-yl)methyl]piperidine-4-carboxylic acid

C12H18N2O2 — CID 82473036

IUPAC1-[(1-methylpyrrol-3-yl)methyl]piperidine-4-carboxylic acid
SMILESCn1ccc(CN2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C12H18N2O2/c1-13-5-2-10(8-13)9-14-6-3-11(4-7-14)12(15)16/h2,5,8,11H,3-4,6-7,9H2,1H3,(H,15,16)
InChIKeyMHCACMGKZDTLEL-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.32
Rot. Bonds3

About 1-[(1-methylpyrrol-3-yl)methyl]piperidine-4-carboxylic acid

1-[(1-methylpyrrol-3-yl)methyl]piperidine-4-carboxylic acid (PubChem CID 82473036) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 1-[(1-methylpyrrol-3-yl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(1-methylpyrrol-3-yl)methyl]piperidine-4-carboxylic acid
PubChem CID82473036
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name1-[(1-methylpyrrol-3-yl)methyl]piperidine-4-carboxylic acid
SMILESCn1ccc(CN2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C12H18N2O2/c1-13-5-2-10(8-13)9-14-6-3-11(4-7-14)12(15)16/h2,5,8,11H,3-4,6-7,9H2,1H3,(H,15,16)
InChIKeyMHCACMGKZDTLEL-UHFFFAOYSA-N
XLogP1.32
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(1-methylpyrrol-3-yl)methyl]piperidine-4-carboxylic 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

1-[(1-methylpyrrol-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 82470543
3-[4-[(1-methylpyrrol-3-yl)methyl]-1,4-diazepan-1-yl]propanoic acid
CID 82486745
1-[(4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4641825
[1-[(1-methylpyrrol-3-yl)methyl]pyrrolidin-3-yl]methanol
CID 115882586
1-[(1-methylpyrrol-3-yl)methyl]piperazine
CID 82280746
1-[(3-fluoro-5-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4022885
1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid
CID 82162737
1-[(4-phenylsulfanylphenyl)methyl]piperidine-4-carboxylic acid
CID 122035787
1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxylic acid
CID 42961844
1-[(4-phenoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3912866
1-[(4-cyanophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 71432530
1-[(4-propoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5233671

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpyrrol-3-yl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(1-methylpyrrol-3-yl)methyl]piperidine-4-carboxylic acid (CID 82473036) is 1-[(1-methylpyrrol-3-yl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(1-methylpyrrol-3-yl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(1-methylpyrrol-3-yl)methyl]piperidine-4-carboxylic acid is Cn1ccc(CN2CCC(C(=O)O)CC2)c1.
What is the InChIKey of 1-[(1-methylpyrrol-3-yl)methyl]piperidine-4-carboxylic acid?
The InChIKey is MHCACMGKZDTLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-13-5-2-10(8-13)9-14-6-3-11(4-7-14)12(15)16/h2,5,8,11H,3-4,6-7,9H2,1H3,(H,15,16).
What are the key properties of 1-[(1-methylpyrrol-3-yl)methyl]piperidine-4-carboxylic acid?
1-[(1-methylpyrrol-3-yl)methyl]piperidine-4-carboxylic acid has a molecular weight of 222.29 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpyrrol-3-yl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 82473036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).