4-[[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]amino]benzonitrile

C16H20N2O2 — CID 125137618

IUPAC4-[[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]amino]benzonitrile
SMILESCCO[C@@H]1C[C@H](Nc2ccc(C#N)cc2)[C@]12CCCO2
InChIInChI=1S/C16H20N2O2/c1-2-19-15-10-14(16(15)8-3-9-20-16)18-13-6-4-12(11-17)5-7-13/h4-7,14-15,18H,2-3,8-10H2,1H3/t14-,15+,16+/m0/s1
InChIKeyFWVZINCSHVRPBG-ARFHVFGLSA-N
MW272.35 g/mol
LogP2.70
Rot. Bonds4

About 4-[[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]amino]benzonitrile

4-[[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]amino]benzonitrile (PubChem CID 125137618) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 4-[[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]amino]benzonitrile
PubChem CID125137618
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name4-[[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]amino]benzonitrile
SMILESCCO[C@@H]1C[C@H](Nc2ccc(C#N)cc2)[C@]12CCCO2
InChIInChI=1S/C16H20N2O2/c1-2-19-15-10-14(16(15)8-3-9-20-16)18-13-6-4-12(11-17)5-7-13/h4-7,14-15,18H,2-3,8-10H2,1H3/t14-,15+,16+/m0/s1
InChIKeyFWVZINCSHVRPBG-ARFHVFGLSA-N
XLogP2.70
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]amino]benzonitrile with MolForge

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Related Compounds

N-[(1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-1,3-benzoxazol-2-amine
CID 125137648
1-benzyl-3-[(1R,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-1-methylurea
CID 125137737
1-benzyl-3-[(1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-1-methylurea
CID 125137735
N-[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-4-methoxybenzamide
CID 98878466
3-ethoxy-N-(4-ethoxyphenyl)spiro[3.3]heptan-1-amine
CID 65295079
2-[(4-cyanophenyl)methylsulfonyl]-N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]acetamide
CID 96509058
5-chloro-N-(3-ethoxy-5-oxaspiro[3.4]octan-1-yl)-2-hydroxybenzamide
CID 154737124
3-chloro-4-[(3-ethoxyspiro[3.4]octan-1-yl)amino]benzonitrile
CID 107807567
N-(4-bromophenyl)-3-ethoxyspiro[3.4]octan-1-amine
CID 64863463
(1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-amine
CID 97184743
3-ethoxy-N-(4-methoxyphenyl)spiro[3.3]heptan-1-amine
CID 65295180
4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]benzoic acid
CID 65295433

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]amino]benzonitrile?
The IUPAC name of 4-[[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]amino]benzonitrile (CID 125137618) is 4-[[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]amino]benzonitrile?
The canonical SMILES for 4-[[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]amino]benzonitrile is CCO[C@@H]1C[C@H](Nc2ccc(C#N)cc2)[C@]12CCCO2.
What is the InChIKey of 4-[[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]amino]benzonitrile?
The InChIKey is FWVZINCSHVRPBG-ARFHVFGLSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-2-19-15-10-14(16(15)8-3-9-20-16)18-13-6-4-12(11-17)5-7-13/h4-7,14-15,18H,2-3,8-10H2,1H3/t14-,15+,16+/m0/s1.
What are the key properties of 4-[[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]amino]benzonitrile?
4-[[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]amino]benzonitrile has a molecular weight of 272.35 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]amino]benzonitrile is sourced from PubChem (CID 125137618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).