4-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carbonyl]benzonitrile

C17H20N2O3 — CID 70781072

IUPAC4-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carbonyl]benzonitrile
SMILESCO[C@H]1C[C@@H](O)C12CCN(C(=O)c1ccc(C#N)cc1)CC2
InChIInChI=1S/C17H20N2O3/c1-22-15-10-14(20)17(15)6-8-19(9-7-17)16(21)13-4-2-12(11-18)3-5-13/h2-5,14-15,20H,6-10H2,1H3/t14-,15+/m1/s1
InChIKeyBESMOMXNHYMQNF-CABCVRRESA-N
MW300.36 g/mol
LogP1.56
Rot. Bonds2

About 4-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carbonyl]benzonitrile

4-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carbonyl]benzonitrile (PubChem CID 70781072) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 4-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carbonyl]benzonitrile
PubChem CID70781072
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name4-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carbonyl]benzonitrile
SMILESCO[C@H]1C[C@@H](O)C12CCN(C(=O)c1ccc(C#N)cc1)CC2
InChIInChI=1S/C17H20N2O3/c1-22-15-10-14(20)17(15)6-8-19(9-7-17)16(21)13-4-2-12(11-18)3-5-13/h2-5,14-15,20H,6-10H2,1H3/t14-,15+/m1/s1
InChIKeyBESMOMXNHYMQNF-CABCVRRESA-N
XLogP1.56
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carbonyl]benzonitrile?
The IUPAC name of 4-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carbonyl]benzonitrile (CID 70781072) is 4-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carbonyl]benzonitrile.
What is the SMILES notation for 4-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carbonyl]benzonitrile?
The canonical SMILES for 4-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carbonyl]benzonitrile is CO[C@H]1C[C@@H](O)C12CCN(C(=O)c1ccc(C#N)cc1)CC2.
What is the InChIKey of 4-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carbonyl]benzonitrile?
The InChIKey is BESMOMXNHYMQNF-CABCVRRESA-N. The full InChI is InChI=1S/C17H20N2O3/c1-22-15-10-14(20)17(15)6-8-19(9-7-17)16(21)13-4-2-12(11-18)3-5-13/h2-5,14-15,20H,6-10H2,1H3/t14-,15+/m1/s1.
What are the key properties of 4-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carbonyl]benzonitrile?
4-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carbonyl]benzonitrile has a molecular weight of 300.36 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carbonyl]benzonitrile is sourced from PubChem (CID 70781072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).