(2S,3R)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-amine

C18H27FN2O — CID 21362441

IUPAC(2S,3R)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-amine
SMILESN[C@@H]1CCCO[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIInChI=1S/C18H27FN2O/c19-16-7-5-14(6-8-16)11-15-3-1-9-21(12-15)13-18-17(20)4-2-10-22-18/h5-8,15,17-18H,1-4,9-13,20H2/t15-,17+,18-/m0/s1
InChIKeyGVFXAULTMDJPHO-JQHSSLGASA-N
MW306.42 g/mol
LogP2.59
Rot. Bonds4

About (2S,3R)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-amine

(2S,3R)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-amine (PubChem CID 21362441) has the molecular formula C18H27FN2O and a molecular weight of 306.42 g/mol. Its IUPAC name is (2S,3R)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-amine.

Molecular Properties

Compound Name(2S,3R)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-amine
PubChem CID21362441
Molecular FormulaC18H27FN2O
Molecular Weight306.42 g/mol
Exact Mass306.21
IUPAC Name(2S,3R)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-amine
SMILESN[C@@H]1CCCO[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIInChI=1S/C18H27FN2O/c19-16-7-5-14(6-8-16)11-15-3-1-9-21(12-15)13-18-17(20)4-2-10-22-18/h5-8,15,17-18H,1-4,9-13,20H2/t15-,17+,18-/m0/s1
InChIKeyGVFXAULTMDJPHO-JQHSSLGASA-N
XLogP2.59
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.42
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-amine?
The IUPAC name of (2S,3R)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-amine (CID 21362441) is (2S,3R)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-amine.
What is the SMILES notation for (2S,3R)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-amine?
The canonical SMILES for (2S,3R)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-amine is N[C@@H]1CCCO[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1.
What is the InChIKey of (2S,3R)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-amine?
The InChIKey is GVFXAULTMDJPHO-JQHSSLGASA-N. The full InChI is InChI=1S/C18H27FN2O/c19-16-7-5-14(6-8-16)11-15-3-1-9-21(12-15)13-18-17(20)4-2-10-22-18/h5-8,15,17-18H,1-4,9-13,20H2/t15-,17+,18-/m0/s1.
What are the key properties of (2S,3R)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-amine?
(2S,3R)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-amine has a molecular weight of 306.42 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-amine is sourced from PubChem (CID 21362441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).