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

C13H19NO2 — CID 82286606

IUPAC1-[(1-methylpyrrol-3-yl)methyl]cyclohexane-1-carboxylic acid
SMILESCn1ccc(CC2(C(=O)O)CCCCC2)c1
InChIInChI=1S/C13H19NO2/c1-14-8-5-11(10-14)9-13(12(15)16)6-3-2-4-7-13/h5,8,10H,2-4,6-7,9H2,1H3,(H,15,16)
InChIKeyDEWMCJYDLHIUAZ-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.60
Rot. Bonds3

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

1-[(1-methylpyrrol-3-yl)methyl]cyclohexane-1-carboxylic acid (PubChem CID 82286606) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-[(1-methylpyrrol-3-yl)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(1-methylpyrrol-3-yl)methyl]cyclohexane-1-carboxylic acid
PubChem CID82286606
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name1-[(1-methylpyrrol-3-yl)methyl]cyclohexane-1-carboxylic acid
SMILESCn1ccc(CC2(C(=O)O)CCCCC2)c1
InChIInChI=1S/C13H19NO2/c1-14-8-5-11(10-14)9-13(12(15)16)6-3-2-4-7-13/h5,8,10H,2-4,6-7,9H2,1H3,(H,15,16)
InChIKeyDEWMCJYDLHIUAZ-UHFFFAOYSA-N
XLogP2.60
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-ethylphenyl)methyl]cyclohexane-1-carboxylic acid
CID 62738855
1-(aminomethyl)-N-[(1-methylpyrrol-3-yl)methyl]cycloheptane-1-carboxamide
CID 106390779
1-[(1-methylpyrazol-3-yl)methyl]cyclooctane-1-carboxylic acid
CID 82872075
1-[(4-methoxyphenyl)methyl]cyclohexane-1-carboxylic acid
CID 22660130
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)cyclohexane-1-carboxylic acid
CID 95479031
1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)cyclopentane-1-carboxylic acid
CID 82300658
1-[(3-methoxyphenyl)methyl]cyclooctane-1-carboxylic acid
CID 80611133
[1-[(1-methylpyrrol-3-yl)methylamino]cyclopentyl]methanol
CID 66400247
1-[(4-fluoro-3-methylphenyl)methyl]cyclopentane-1-carboxylic acid
CID 82291603
1-benzylcyclopropane-1-carboxylic acid
CID 562561
1-[2-(1-methylpyrazol-4-yl)ethyl]cyclooctane-1-carboxylic acid
CID 103017652
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)cyclopentane-1-carboxylic acid
CID 95479036

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpyrrol-3-yl)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(1-methylpyrrol-3-yl)methyl]cyclohexane-1-carboxylic acid (CID 82286606) is 1-[(1-methylpyrrol-3-yl)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(1-methylpyrrol-3-yl)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(1-methylpyrrol-3-yl)methyl]cyclohexane-1-carboxylic acid is Cn1ccc(CC2(C(=O)O)CCCCC2)c1.
What is the InChIKey of 1-[(1-methylpyrrol-3-yl)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is DEWMCJYDLHIUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-14-8-5-11(10-14)9-13(12(15)16)6-3-2-4-7-13/h5,8,10H,2-4,6-7,9H2,1H3,(H,15,16).
What are the key properties of 1-[(1-methylpyrrol-3-yl)methyl]cyclohexane-1-carboxylic acid?
1-[(1-methylpyrrol-3-yl)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 221.30 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpyrrol-3-yl)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 82286606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).