3-[1-[3-(2-methylpropyl)cyclohexyl]piperidin-2-yl]propanoic acid

C18H33NO2 — CID 107430428

IUPAC3-[1-[3-(2-methylpropyl)cyclohexyl]piperidin-2-yl]propanoic acid
SMILESCC(C)CC1CCCC(N2CCCCC2CCC(=O)O)C1
InChIInChI=1S/C18H33NO2/c1-14(2)12-15-6-5-8-17(13-15)19-11-4-3-7-16(19)9-10-18(20)21/h14-17H,3-13H2,1-2H3,(H,20,21)
InChIKeySGNUHVRWRLVJPJ-UHFFFAOYSA-N
MW295.47 g/mol
LogP4.31
Rot. Bonds6

About 3-[1-[3-(2-methylpropyl)cyclohexyl]piperidin-2-yl]propanoic acid

3-[1-[3-(2-methylpropyl)cyclohexyl]piperidin-2-yl]propanoic acid (PubChem CID 107430428) has the molecular formula C18H33NO2 and a molecular weight of 295.47 g/mol. Its IUPAC name is 3-[1-[3-(2-methylpropyl)cyclohexyl]piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[3-(2-methylpropyl)cyclohexyl]piperidin-2-yl]propanoic acid
PubChem CID107430428
Molecular FormulaC18H33NO2
Molecular Weight295.47 g/mol
Exact Mass295.25
IUPAC Name3-[1-[3-(2-methylpropyl)cyclohexyl]piperidin-2-yl]propanoic acid
SMILESCC(C)CC1CCCC(N2CCCCC2CCC(=O)O)C1
InChIInChI=1S/C18H33NO2/c1-14(2)12-15-6-5-8-17(13-15)19-11-4-3-7-16(19)9-10-18(20)21/h14-17H,3-13H2,1-2H3,(H,20,21)
InChIKeySGNUHVRWRLVJPJ-UHFFFAOYSA-N
XLogP4.31
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(3,5-dimethylcyclohexyl)piperidin-2-yl]propanoic acid
CID 64730669
3-(1-cycloheptylpiperidin-2-yl)propanoic acid
CID 65062233
3-[1-[3-(2-methylpropyl)cyclohexyl]pyrrolidin-3-yl]propanoic acid
CID 107430477
1-[3-(2-methylpropyl)cyclohexyl]azetidine-3-carboxylic acid
CID 107430456
3-[2-(2-methylpropyl)azepan-1-yl]propanoic acid
CID 119137915
2-[4-[3-(2-methylpropyl)cyclohexyl]-1,4-diazepan-1-yl]acetic acid
CID 107430433
1-[1-(3,5-dimethylcyclohexyl)piperidin-2-yl]propan-2-ol
CID 114337931
3-[1-(1,1-dioxothiolan-3-yl)pyrrolidin-2-yl]propanoic acid
CID 117028648
3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]piperidin-1-yl]propanoic acid
CID 84755515
3-[1-(5-oxaspiro[3.5]nonan-8-yl)piperidin-2-yl]propanoic acid
CID 79894201
4-methyl-1-[3-(2-methylpropyl)cyclohexyl]pyrrolidine-3-carboxylic acid
CID 107430438
1-[1-(3-methoxycyclohexyl)piperidin-2-yl]propan-2-ol
CID 114338065

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(2-methylpropyl)cyclohexyl]piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-[3-(2-methylpropyl)cyclohexyl]piperidin-2-yl]propanoic acid (CID 107430428) is 3-[1-[3-(2-methylpropyl)cyclohexyl]piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[3-(2-methylpropyl)cyclohexyl]piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[3-(2-methylpropyl)cyclohexyl]piperidin-2-yl]propanoic acid is CC(C)CC1CCCC(N2CCCCC2CCC(=O)O)C1.
What is the InChIKey of 3-[1-[3-(2-methylpropyl)cyclohexyl]piperidin-2-yl]propanoic acid?
The InChIKey is SGNUHVRWRLVJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO2/c1-14(2)12-15-6-5-8-17(13-15)19-11-4-3-7-16(19)9-10-18(20)21/h14-17H,3-13H2,1-2H3,(H,20,21).
What are the key properties of 3-[1-[3-(2-methylpropyl)cyclohexyl]piperidin-2-yl]propanoic acid?
3-[1-[3-(2-methylpropyl)cyclohexyl]piperidin-2-yl]propanoic acid has a molecular weight of 295.47 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(2-methylpropyl)cyclohexyl]piperidin-2-yl]propanoic acid is sourced from PubChem (CID 107430428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).