1-[(4-tert-butylcyclohexyl)methyl]piperidine-3-carboxylic acid

C17H31NO2 — CID 104576017

IUPAC1-[(4-tert-butylcyclohexyl)methyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)C1CCC(CN2CCCC(C(=O)O)C2)CC1
InChIInChI=1S/C17H31NO2/c1-17(2,3)15-8-6-13(7-9-15)11-18-10-4-5-14(12-18)16(19)20/h13-15H,4-12H2,1-3H3,(H,19,20)
InChIKeyDPSBXHJYUFKZBN-UHFFFAOYSA-N
MW281.44 g/mol
LogP3.64
Rot. Bonds3

About 1-[(4-tert-butylcyclohexyl)methyl]piperidine-3-carboxylic acid

1-[(4-tert-butylcyclohexyl)methyl]piperidine-3-carboxylic acid (PubChem CID 104576017) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is 1-[(4-tert-butylcyclohexyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-tert-butylcyclohexyl)methyl]piperidine-3-carboxylic acid
PubChem CID104576017
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name1-[(4-tert-butylcyclohexyl)methyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)C1CCC(CN2CCCC(C(=O)O)C2)CC1
InChIInChI=1S/C17H31NO2/c1-17(2,3)15-8-6-13(7-9-15)11-18-10-4-5-14(12-18)16(19)20/h13-15H,4-12H2,1-3H3,(H,19,20)
InChIKeyDPSBXHJYUFKZBN-UHFFFAOYSA-N
XLogP3.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-(cyclopentylmethyl)piperidine-3-carboxylic acid
CID 51441057
1-(cyclopropylmethyl)piperidine-3-carboxylic acid;hydrochloride
CID 53393263
1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidine-3-carboxylic acid
CID 79612897
2-[1-[(4-tert-butylcyclohexyl)methyl]piperidin-3-yl]ethanamine
CID 104575648
ethyl (3R)-1-(cyclopropylmethyl)piperidine-3-carboxylate
CID 81338188
methyl 1-(cyclopentylmethyl)piperidine-3-carboxylate
CID 78921285
1-(3,3-difluorobutyl)piperidine-3-carboxylic acid
CID 84686575
1-[4-(cyclopropylmethyl)piperazine-1-carbonyl]piperidine-3-carboxylic acid
CID 61442764
1-(methoxymethyl)piperidine-3-carboxylic acid
CID 67043579
1-[2-(diethylamino)-2-oxoethyl]piperidine-3-carboxylic acid
CID 43385879
1-(2-ethyl-2-hydroxybutyl)piperidine-3-carboxylic acid
CID 114494750
1-(2-ethylsulfonylethyl)piperidine-3-carboxylic acid
CID 43808023

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylcyclohexyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(4-tert-butylcyclohexyl)methyl]piperidine-3-carboxylic acid (CID 104576017) is 1-[(4-tert-butylcyclohexyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-tert-butylcyclohexyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-tert-butylcyclohexyl)methyl]piperidine-3-carboxylic acid is CC(C)(C)C1CCC(CN2CCCC(C(=O)O)C2)CC1.
What is the InChIKey of 1-[(4-tert-butylcyclohexyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is DPSBXHJYUFKZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2/c1-17(2,3)15-8-6-13(7-9-15)11-18-10-4-5-14(12-18)16(19)20/h13-15H,4-12H2,1-3H3,(H,19,20).
What are the key properties of 1-[(4-tert-butylcyclohexyl)methyl]piperidine-3-carboxylic acid?
1-[(4-tert-butylcyclohexyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 281.44 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylcyclohexyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 104576017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).