1-(3,3,5,5-tetramethylcyclohexyl)pyrrole-2-carboxylic acid

C15H23NO2 — CID 113359807

IUPAC1-(3,3,5,5-tetramethylcyclohexyl)pyrrole-2-carboxylic acid
SMILESCC1(C)CC(n2cccc2C(=O)O)CC(C)(C)C1
InChIInChI=1S/C15H23NO2/c1-14(2)8-11(9-15(3,4)10-14)16-7-5-6-12(16)13(17)18/h5-7,11H,8-10H2,1-4H3,(H,17,18)
InChIKeyWAKPATPSWOPOFX-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.96
Rot. Bonds2

About 1-(3,3,5,5-tetramethylcyclohexyl)pyrrole-2-carboxylic acid

1-(3,3,5,5-tetramethylcyclohexyl)pyrrole-2-carboxylic acid (PubChem CID 113359807) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 1-(3,3,5,5-tetramethylcyclohexyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-(3,3,5,5-tetramethylcyclohexyl)pyrrole-2-carboxylic acid
PubChem CID113359807
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name1-(3,3,5,5-tetramethylcyclohexyl)pyrrole-2-carboxylic acid
SMILESCC1(C)CC(n2cccc2C(=O)O)CC(C)(C)C1
InChIInChI=1S/C15H23NO2/c1-14(2)8-11(9-15(3,4)10-14)16-7-5-6-12(16)13(17)18/h5-7,11H,8-10H2,1-4H3,(H,17,18)
InChIKeyWAKPATPSWOPOFX-UHFFFAOYSA-N
XLogP3.96
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-oxo-2-[1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrol-2-yl]acetaldehyde
CID 174902267
1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrrole-2-carboxylic acid
CID 62715208
1-(1-but-2-ynylpiperidin-4-yl)pyrrole-2-carboxylic acid
CID 62717271
1-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrole-2-carboxylic acid
CID 62716926
2-[1-(3,3,5,5-tetramethylcyclohexyl)imidazol-2-yl]sulfanylacetic acid
CID 103967461
1-[1-(2-methylbutyl)piperidin-4-yl]pyrrole-2-carboxylic acid
CID 55103542
1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrrole-2-carboxylic acid
CID 55103689
1-(1-cyclopropylpyrrol-2-yl)-2-methylpropan-1-one
CID 91090923
1-[1-(2-methylthian-3-yl)piperidin-4-yl]pyrrole-2-carboxylic acid
CID 79954124
N-[(2,2-dimethylcyclopropyl)methyl]-1-piperidin-4-ylpyrrole-2-carboxamide
CID 103811345
1-[1-(6-hydroxyhexyl)piperidin-4-yl]pyrrole-2-carboxylic acid
CID 107704534
1-(3,3,5,5-tetramethylcyclohexyl)pyrrole
CID 103968243

Frequently Asked Questions

What is the IUPAC name of 1-(3,3,5,5-tetramethylcyclohexyl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-(3,3,5,5-tetramethylcyclohexyl)pyrrole-2-carboxylic acid (CID 113359807) is 1-(3,3,5,5-tetramethylcyclohexyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-(3,3,5,5-tetramethylcyclohexyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-(3,3,5,5-tetramethylcyclohexyl)pyrrole-2-carboxylic acid is CC1(C)CC(n2cccc2C(=O)O)CC(C)(C)C1.
What is the InChIKey of 1-(3,3,5,5-tetramethylcyclohexyl)pyrrole-2-carboxylic acid?
The InChIKey is WAKPATPSWOPOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-14(2)8-11(9-15(3,4)10-14)16-7-5-6-12(16)13(17)18/h5-7,11H,8-10H2,1-4H3,(H,17,18).
What are the key properties of 1-(3,3,5,5-tetramethylcyclohexyl)pyrrole-2-carboxylic acid?
1-(3,3,5,5-tetramethylcyclohexyl)pyrrole-2-carboxylic acid has a molecular weight of 249.35 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,5,5-tetramethylcyclohexyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 113359807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).