4-[methyl(1H-pyrrol-2-ylmethyl)amino]cyclohexane-1-carboxylic acid

C13H20N2O2 — CID 115149104

IUPAC4-[methyl(1H-pyrrol-2-ylmethyl)amino]cyclohexane-1-carboxylic acid
SMILESCN(Cc1ccc[nH]1)C1CCC(C(=O)O)CC1
InChIInChI=1S/C13H20N2O2/c1-15(9-11-3-2-8-14-11)12-6-4-10(5-7-12)13(16)17/h2-3,8,10,12,14H,4-7,9H2,1H3,(H,16,17)
InChIKeyMAVYMLUAPYZYGD-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.09
Rot. Bonds4

About 4-[methyl(1H-pyrrol-2-ylmethyl)amino]cyclohexane-1-carboxylic acid

4-[methyl(1H-pyrrol-2-ylmethyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 115149104) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 4-[methyl(1H-pyrrol-2-ylmethyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[methyl(1H-pyrrol-2-ylmethyl)amino]cyclohexane-1-carboxylic acid
PubChem CID115149104
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name4-[methyl(1H-pyrrol-2-ylmethyl)amino]cyclohexane-1-carboxylic acid
SMILESCN(Cc1ccc[nH]1)C1CCC(C(=O)O)CC1
InChIInChI=1S/C13H20N2O2/c1-15(9-11-3-2-8-14-11)12-6-4-10(5-7-12)13(16)17/h2-3,8,10,12,14H,4-7,9H2,1H3,(H,16,17)
InChIKeyMAVYMLUAPYZYGD-UHFFFAOYSA-N
XLogP2.09
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,4-dimethyl-1H-pyrrol-3-yl)propanoic Acid
CID 1512519
2-(5-tert-butyl-1H-pyrrol-3-yl)acetic acid
CID 83817011
rac-(2R,5S)-5-(pyridin-2-yl)pyrrolidine-2-carboxylic acid dihydrochloride
CID 154577259
Carboxypropylpyrrole
CID 255669
2-(1H-pyrrol-2-yl)butanoic Acid
CID 11275122
Carboxyheptylpyrrole
CID 21080045
2,3-Dimethyl-pyrrole-4-propionic acid
CID 44718691
3-(1H-pyrrol-2-yl)butanoic acid
CID 57209736
5-(2-Pyrrolyl)pentanoic Acid
CID 57304106
4-(3'-Pyridyl)-4-methylaminobutyric acid
CID 83637270
(2S,4S)-4-(Pyridin-2-ylmethyl)pyrrolidine-2-carboxylic acid dihydrochloride
CID 17999369
2-amino-3-(5-fluoro-4,5-dihydro-1H-indol-3-yl)propanoic acid
CID 143761145

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(1H-pyrrol-2-ylmethyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[methyl(1H-pyrrol-2-ylmethyl)amino]cyclohexane-1-carboxylic acid (CID 115149104) is 4-[methyl(1H-pyrrol-2-ylmethyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[methyl(1H-pyrrol-2-ylmethyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[methyl(1H-pyrrol-2-ylmethyl)amino]cyclohexane-1-carboxylic acid is CN(Cc1ccc[nH]1)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[methyl(1H-pyrrol-2-ylmethyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is MAVYMLUAPYZYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-15(9-11-3-2-8-14-11)12-6-4-10(5-7-12)13(16)17/h2-3,8,10,12,14H,4-7,9H2,1H3,(H,16,17).
What are the key properties of 4-[methyl(1H-pyrrol-2-ylmethyl)amino]cyclohexane-1-carboxylic acid?
4-[methyl(1H-pyrrol-2-ylmethyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 236.31 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(1H-pyrrol-2-ylmethyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115149104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).