2-[1-[(1-hydroxycyclohexyl)methyl]piperidin-3-yl]-2-methylpropanoic acid

C16H29NO3 — CID 83198071

IUPAC2-[1-[(1-hydroxycyclohexyl)methyl]piperidin-3-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(CC2(O)CCCCC2)C1
InChIInChI=1S/C16H29NO3/c1-15(2,14(18)19)13-7-6-10-17(11-13)12-16(20)8-4-3-5-9-16/h13,20H,3-12H2,1-2H3,(H,18,19)
InChIKeyFJGCKKWOMOKHBL-UHFFFAOYSA-N
MW283.41 g/mol
LogP2.50
Rot. Bonds4

About 2-[1-[(1-hydroxycyclohexyl)methyl]piperidin-3-yl]-2-methylpropanoic acid

2-[1-[(1-hydroxycyclohexyl)methyl]piperidin-3-yl]-2-methylpropanoic acid (PubChem CID 83198071) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is 2-[1-[(1-hydroxycyclohexyl)methyl]piperidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-[(1-hydroxycyclohexyl)methyl]piperidin-3-yl]-2-methylpropanoic acid
PubChem CID83198071
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Name2-[1-[(1-hydroxycyclohexyl)methyl]piperidin-3-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(CC2(O)CCCCC2)C1
InChIInChI=1S/C16H29NO3/c1-15(2,14(18)19)13-7-6-10-17(11-13)12-16(20)8-4-3-5-9-16/h13,20H,3-12H2,1-2H3,(H,18,19)
InChIKeyFJGCKKWOMOKHBL-UHFFFAOYSA-N
XLogP2.50
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1-hydroxycyclohexyl)methyl]piperidin-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[1-[(1-hydroxycyclohexyl)methyl]piperidin-3-yl]-2-methylpropanoic acid (CID 83198071) is 2-[1-[(1-hydroxycyclohexyl)methyl]piperidin-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-[(1-hydroxycyclohexyl)methyl]piperidin-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-[(1-hydroxycyclohexyl)methyl]piperidin-3-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)C1CCCN(CC2(O)CCCCC2)C1.
What is the InChIKey of 2-[1-[(1-hydroxycyclohexyl)methyl]piperidin-3-yl]-2-methylpropanoic acid?
The InChIKey is FJGCKKWOMOKHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-15(2,14(18)19)13-7-6-10-17(11-13)12-16(20)8-4-3-5-9-16/h13,20H,3-12H2,1-2H3,(H,18,19).
What are the key properties of 2-[1-[(1-hydroxycyclohexyl)methyl]piperidin-3-yl]-2-methylpropanoic acid?
2-[1-[(1-hydroxycyclohexyl)methyl]piperidin-3-yl]-2-methylpropanoic acid has a molecular weight of 283.41 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1-hydroxycyclohexyl)methyl]piperidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 83198071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).