(2R,3S,6R)-6-ethynyl-N,2-dimethyloxan-3-amine

C9H15NO — CID 129044509

IUPAC(2R,3S,6R)-6-ethynyl-N,2-dimethyloxan-3-amine
SMILESC#C[C@H]1CC[C@H](NC)[C@@H](C)O1
InChIInChI=1S/C9H15NO/c1-4-8-5-6-9(10-3)7(2)11-8/h1,7-10H,5-6H2,2-3H3/t7-,8+,9+/m1/s1
InChIKeyQWWCVRUZLFTJGI-VGMNWLOBSA-N
MW153.22 g/mol
LogP0.78
Rot. Bonds1

About (2R,3S,6R)-6-ethynyl-N,2-dimethyloxan-3-amine

(2R,3S,6R)-6-ethynyl-N,2-dimethyloxan-3-amine (PubChem CID 129044509) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is (2R,3S,6R)-6-ethynyl-N,2-dimethyloxan-3-amine.

Molecular Properties

Compound Name(2R,3S,6R)-6-ethynyl-N,2-dimethyloxan-3-amine
PubChem CID129044509
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name(2R,3S,6R)-6-ethynyl-N,2-dimethyloxan-3-amine
SMILESC#C[C@H]1CC[C@H](NC)[C@@H](C)O1
InChIInChI=1S/C9H15NO/c1-4-8-5-6-9(10-3)7(2)11-8/h1,7-10H,5-6H2,2-3H3/t7-,8+,9+/m1/s1
InChIKeyQWWCVRUZLFTJGI-VGMNWLOBSA-N
XLogP0.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 21721017
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CID 22969195
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CID 22969198
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CID 54435954
CID 54435954
CID 57669752
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CID 59072013
CID 59072013
CID 59398245
CID 59398245
CID 60018441
CID 60018441
CID 60018448
CID 60018448
CID 60076898
CID 60076898
CID 67025702
CID 67025702

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6R)-6-ethynyl-N,2-dimethyloxan-3-amine?
The IUPAC name of (2R,3S,6R)-6-ethynyl-N,2-dimethyloxan-3-amine (CID 129044509) is (2R,3S,6R)-6-ethynyl-N,2-dimethyloxan-3-amine.
What is the SMILES notation for (2R,3S,6R)-6-ethynyl-N,2-dimethyloxan-3-amine?
The canonical SMILES for (2R,3S,6R)-6-ethynyl-N,2-dimethyloxan-3-amine is C#C[C@H]1CC[C@H](NC)[C@@H](C)O1.
What is the InChIKey of (2R,3S,6R)-6-ethynyl-N,2-dimethyloxan-3-amine?
The InChIKey is QWWCVRUZLFTJGI-VGMNWLOBSA-N. The full InChI is InChI=1S/C9H15NO/c1-4-8-5-6-9(10-3)7(2)11-8/h1,7-10H,5-6H2,2-3H3/t7-,8+,9+/m1/s1.
What are the key properties of (2R,3S,6R)-6-ethynyl-N,2-dimethyloxan-3-amine?
(2R,3S,6R)-6-ethynyl-N,2-dimethyloxan-3-amine has a molecular weight of 153.22 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6R)-6-ethynyl-N,2-dimethyloxan-3-amine is sourced from PubChem (CID 129044509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).