(3S)-4-(4-fluorocyclohexyl)-1-methylpiperidine-3-carboxylic acid

C13H22FNO2 — CID 140510721

IUPAC(3S)-4-(4-fluorocyclohexyl)-1-methylpiperidine-3-carboxylic acid
SMILESCN1CCC(C2CCC(F)CC2)[C@H](C(=O)O)C1
InChIInChI=1S/C13H22FNO2/c1-15-7-6-11(12(8-15)13(16)17)9-2-4-10(14)5-3-9/h9-12H,2-8H2,1H3,(H,16,17)/t9?,10?,11?,12-/m1/s1
InChIKeyCOACATJUOSDYLL-XHUCQOSOSA-N
MW243.32 g/mol
LogP2.17
Rot. Bonds2

About (3S)-4-(4-fluorocyclohexyl)-1-methylpiperidine-3-carboxylic acid

(3S)-4-(4-fluorocyclohexyl)-1-methylpiperidine-3-carboxylic acid (PubChem CID 140510721) has the molecular formula C13H22FNO2 and a molecular weight of 243.32 g/mol. Its IUPAC name is (3S)-4-(4-fluorocyclohexyl)-1-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-(4-fluorocyclohexyl)-1-methylpiperidine-3-carboxylic acid
PubChem CID140510721
Molecular FormulaC13H22FNO2
Molecular Weight243.32 g/mol
Exact Mass243.16
IUPAC Name(3S)-4-(4-fluorocyclohexyl)-1-methylpiperidine-3-carboxylic acid
SMILESCN1CCC(C2CCC(F)CC2)[C@H](C(=O)O)C1
InChIInChI=1S/C13H22FNO2/c1-15-7-6-11(12(8-15)13(16)17)9-2-4-10(14)5-3-9/h9-12H,2-8H2,1H3,(H,16,17)/t9?,10?,11?,12-/m1/s1
InChIKeyCOACATJUOSDYLL-XHUCQOSOSA-N
XLogP2.17
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.32
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(4-fluorocyclohexyl)-1-methylpiperidine-3-carboxylic acid?
The IUPAC name of (3S)-4-(4-fluorocyclohexyl)-1-methylpiperidine-3-carboxylic acid (CID 140510721) is (3S)-4-(4-fluorocyclohexyl)-1-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-4-(4-fluorocyclohexyl)-1-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S)-4-(4-fluorocyclohexyl)-1-methylpiperidine-3-carboxylic acid is CN1CCC(C2CCC(F)CC2)[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-4-(4-fluorocyclohexyl)-1-methylpiperidine-3-carboxylic acid?
The InChIKey is COACATJUOSDYLL-XHUCQOSOSA-N. The full InChI is InChI=1S/C13H22FNO2/c1-15-7-6-11(12(8-15)13(16)17)9-2-4-10(14)5-3-9/h9-12H,2-8H2,1H3,(H,16,17)/t9?,10?,11?,12-/m1/s1.
What are the key properties of (3S)-4-(4-fluorocyclohexyl)-1-methylpiperidine-3-carboxylic acid?
(3S)-4-(4-fluorocyclohexyl)-1-methylpiperidine-3-carboxylic acid has a molecular weight of 243.32 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(4-fluorocyclohexyl)-1-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 140510721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).