(3S)-1-[[(2S,3R,4S)-3,4-dimethyloxan-2-yl]methyl]-3-methylpiperidine

C14H27NO — CID 70882710

IUPAC(3S)-1-[[(2S,3R,4S)-3,4-dimethyloxan-2-yl]methyl]-3-methylpiperidine
SMILESC[C@H]1CCCN(C[C@H]2OCC[C@H](C)[C@H]2C)C1
InChIInChI=1S/C14H27NO/c1-11-5-4-7-15(9-11)10-14-13(3)12(2)6-8-16-14/h11-14H,4-10H2,1-3H3/t11-,12-,13+,14+/m0/s1
InChIKeyVNGCGAWTLMBXRA-IGQOVBAYSA-N
MW225.38 g/mol
LogP2.78
Rot. Bonds2

About (3S)-1-[[(2S,3R,4S)-3,4-dimethyloxan-2-yl]methyl]-3-methylpiperidine

(3S)-1-[[(2S,3R,4S)-3,4-dimethyloxan-2-yl]methyl]-3-methylpiperidine (PubChem CID 70882710) has the molecular formula C14H27NO and a molecular weight of 225.38 g/mol. Its IUPAC name is (3S)-1-[[(2S,3R,4S)-3,4-dimethyloxan-2-yl]methyl]-3-methylpiperidine.

Molecular Properties

Compound Name(3S)-1-[[(2S,3R,4S)-3,4-dimethyloxan-2-yl]methyl]-3-methylpiperidine
PubChem CID70882710
Molecular FormulaC14H27NO
Molecular Weight225.38 g/mol
Exact Mass225.21
IUPAC Name(3S)-1-[[(2S,3R,4S)-3,4-dimethyloxan-2-yl]methyl]-3-methylpiperidine
SMILESC[C@H]1CCCN(C[C@H]2OCC[C@H](C)[C@H]2C)C1
InChIInChI=1S/C14H27NO/c1-11-5-4-7-15(9-11)10-14-13(3)12(2)6-8-16-14/h11-14H,4-10H2,1-3H3/t11-,12-,13+,14+/m0/s1
InChIKeyVNGCGAWTLMBXRA-IGQOVBAYSA-N
XLogP2.78
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[(2S,3R,4S)-3,4-dimethyloxan-2-yl]methyl]-3-methylpiperidine?
The IUPAC name of (3S)-1-[[(2S,3R,4S)-3,4-dimethyloxan-2-yl]methyl]-3-methylpiperidine (CID 70882710) is (3S)-1-[[(2S,3R,4S)-3,4-dimethyloxan-2-yl]methyl]-3-methylpiperidine.
What is the SMILES notation for (3S)-1-[[(2S,3R,4S)-3,4-dimethyloxan-2-yl]methyl]-3-methylpiperidine?
The canonical SMILES for (3S)-1-[[(2S,3R,4S)-3,4-dimethyloxan-2-yl]methyl]-3-methylpiperidine is C[C@H]1CCCN(C[C@H]2OCC[C@H](C)[C@H]2C)C1.
What is the InChIKey of (3S)-1-[[(2S,3R,4S)-3,4-dimethyloxan-2-yl]methyl]-3-methylpiperidine?
The InChIKey is VNGCGAWTLMBXRA-IGQOVBAYSA-N. The full InChI is InChI=1S/C14H27NO/c1-11-5-4-7-15(9-11)10-14-13(3)12(2)6-8-16-14/h11-14H,4-10H2,1-3H3/t11-,12-,13+,14+/m0/s1.
What are the key properties of (3S)-1-[[(2S,3R,4S)-3,4-dimethyloxan-2-yl]methyl]-3-methylpiperidine?
(3S)-1-[[(2S,3R,4S)-3,4-dimethyloxan-2-yl]methyl]-3-methylpiperidine has a molecular weight of 225.38 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[(2S,3R,4S)-3,4-dimethyloxan-2-yl]methyl]-3-methylpiperidine is sourced from PubChem (CID 70882710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).