(2S)-2-methyl-1-[3-[(2R)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidine

C17H29NO — CID 26412043

IUPAC(2S)-2-methyl-1-[3-[(2R)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidine
SMILESC[C@H]1CCCCN1CC#C[C@@]1(C)CCCC(C)(C)O1
InChIInChI=1S/C17H29NO/c1-15-9-5-6-13-18(15)14-8-12-17(4)11-7-10-16(2,3)19-17/h15H,5-7,9-11,13-14H2,1-4H3/t15-,17+/m0/s1
InChIKeyRRUDIIVBXNZDGC-DOTOQJQBSA-N
MW263.42 g/mol
LogP3.60
Rot. Bonds1

About (2S)-2-methyl-1-[3-[(2R)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidine

(2S)-2-methyl-1-[3-[(2R)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidine (PubChem CID 26412043) has the molecular formula C17H29NO and a molecular weight of 263.42 g/mol. Its IUPAC name is (2S)-2-methyl-1-[3-[(2R)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidine.

Molecular Properties

Compound Name(2S)-2-methyl-1-[3-[(2R)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidine
PubChem CID26412043
Molecular FormulaC17H29NO
Molecular Weight263.42 g/mol
Exact Mass263.22
IUPAC Name(2S)-2-methyl-1-[3-[(2R)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidine
SMILESC[C@H]1CCCCN1CC#C[C@@]1(C)CCCC(C)(C)O1
InChIInChI=1S/C17H29NO/c1-15-9-5-6-13-18(15)14-8-12-17(4)11-7-10-16(2,3)19-17/h15H,5-7,9-11,13-14H2,1-4H3/t15-,17+/m0/s1
InChIKeyRRUDIIVBXNZDGC-DOTOQJQBSA-N
XLogP3.60
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.42
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-1-[3-[(2R)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidine?
The IUPAC name of (2S)-2-methyl-1-[3-[(2R)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidine (CID 26412043) is (2S)-2-methyl-1-[3-[(2R)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidine.
What is the SMILES notation for (2S)-2-methyl-1-[3-[(2R)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidine?
The canonical SMILES for (2S)-2-methyl-1-[3-[(2R)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidine is C[C@H]1CCCCN1CC#C[C@@]1(C)CCCC(C)(C)O1.
What is the InChIKey of (2S)-2-methyl-1-[3-[(2R)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidine?
The InChIKey is RRUDIIVBXNZDGC-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H29NO/c1-15-9-5-6-13-18(15)14-8-12-17(4)11-7-10-16(2,3)19-17/h15H,5-7,9-11,13-14H2,1-4H3/t15-,17+/m0/s1.
What are the key properties of (2S)-2-methyl-1-[3-[(2R)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidine?
(2S)-2-methyl-1-[3-[(2R)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidine has a molecular weight of 263.42 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-1-[3-[(2R)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidine is sourced from PubChem (CID 26412043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).