(1S,3R)-5-(oxan-2-yloxy)adamantane-2-carbonitrile

C16H23NO2 — CID 175717671

IUPAC(1S,3R)-5-(oxan-2-yloxy)adamantane-2-carbonitrile
SMILESN#CC1[C@@H]2CC3C[C@H]1CC(OC1CCCCO1)(C3)C2
InChIInChI=1S/C16H23NO2/c17-10-14-12-5-11-6-13(14)9-16(7-11,8-12)19-15-3-1-2-4-18-15/h11-15H,1-9H2/t11?,12-,13+,14?,15?,16?
InChIKeyOCMFSVNLBUWPOD-JGCJJIHASA-N
MW261.36 g/mol
LogP3.25
Rot. Bonds2

About (1S,3R)-5-(oxan-2-yloxy)adamantane-2-carbonitrile

(1S,3R)-5-(oxan-2-yloxy)adamantane-2-carbonitrile (PubChem CID 175717671) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is (1S,3R)-5-(oxan-2-yloxy)adamantane-2-carbonitrile.

Molecular Properties

Compound Name(1S,3R)-5-(oxan-2-yloxy)adamantane-2-carbonitrile
PubChem CID175717671
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name(1S,3R)-5-(oxan-2-yloxy)adamantane-2-carbonitrile
SMILESN#CC1[C@@H]2CC3C[C@H]1CC(OC1CCCCO1)(C3)C2
InChIInChI=1S/C16H23NO2/c17-10-14-12-5-11-6-13(14)9-16(7-11,8-12)19-15-3-1-2-4-18-15/h11-15H,1-9H2/t11?,12-,13+,14?,15?,16?
InChIKeyOCMFSVNLBUWPOD-JGCJJIHASA-N
XLogP3.25
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-adamantylperoxy)oxolane
CID 71456972
5-methyladamantane-2-carbonitrile
CID 58192708
1-[(3R)-4-(oxan-2-yloxy)-1-adamantyl]ethanone
CID 122498939
oxan-2-yl adamantane-1-carboxylate
CID 22723774
1-adamantyl 2-methylprop-2-enoate;oxan-2-yl 2-hydroxyprop-2-enoate
CID 67611602
2-(1-ethynylcyclohexyl)oxyoxane
CID 14148172
trans-(3R,5R)-3,5-bis[tert-butyl(dimethyl)silyl]-1-(oxan-2-yloxy)cyclohexan-1-ol
CID 90770166
2,4-dimethyl-1-[[5-(oxan-2-yloxy)-3-tricyclo[4.3.1.13,8]undecanyl]oxy]-2-propan-2-ylpentan-1-ol
CID 163996476
oxan-2-yl (1R,4S)-bicyclo[2.2.1]heptane-2-carboxylate
CID 70880668
2-methoxyoxepane
CID 24974084
oxacyclohexadecane-2-carbonitrile
CID 10777153
methane;N-(oxan-2-yloxy)methanimine
CID 159649356

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-5-(oxan-2-yloxy)adamantane-2-carbonitrile?
The IUPAC name of (1S,3R)-5-(oxan-2-yloxy)adamantane-2-carbonitrile (CID 175717671) is (1S,3R)-5-(oxan-2-yloxy)adamantane-2-carbonitrile.
What is the SMILES notation for (1S,3R)-5-(oxan-2-yloxy)adamantane-2-carbonitrile?
The canonical SMILES for (1S,3R)-5-(oxan-2-yloxy)adamantane-2-carbonitrile is N#CC1[C@@H]2CC3C[C@H]1CC(OC1CCCCO1)(C3)C2.
What is the InChIKey of (1S,3R)-5-(oxan-2-yloxy)adamantane-2-carbonitrile?
The InChIKey is OCMFSVNLBUWPOD-JGCJJIHASA-N. The full InChI is InChI=1S/C16H23NO2/c17-10-14-12-5-11-6-13(14)9-16(7-11,8-12)19-15-3-1-2-4-18-15/h11-15H,1-9H2/t11?,12-,13+,14?,15?,16?.
What are the key properties of (1S,3R)-5-(oxan-2-yloxy)adamantane-2-carbonitrile?
(1S,3R)-5-(oxan-2-yloxy)adamantane-2-carbonitrile has a molecular weight of 261.36 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-5-(oxan-2-yloxy)adamantane-2-carbonitrile is sourced from PubChem (CID 175717671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).