2-chloro-4-[(4R,5R,9S)-9-hydroxy-4-methoxy-2-oxo-1-oxa-3-azaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile

C16H17ClN2O4 — CID 118453602

IUPAC2-chloro-4-[(4R,5R,9S)-9-hydroxy-4-methoxy-2-oxo-1-oxa-3-azaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile
SMILESCO[C@H]1N(c2ccc(C#N)c(Cl)c2C)C(=O)O[C@@]12CCC[C@@H]2O
InChIInChI=1S/C16H17ClN2O4/c1-9-11(6-5-10(8-18)13(9)17)19-14(22-2)16(23-15(19)21)7-3-4-12(16)20/h5-6,12,14,20H,3-4,7H2,1-2H3/t12-,14+,16+/m0/s1
InChIKeyGIVPMFBNWXVUEN-JGGQBBKZSA-N
MW336.78 g/mol
LogP2.73
Rot. Bonds2

About 2-chloro-4-[(4R,5R,9S)-9-hydroxy-4-methoxy-2-oxo-1-oxa-3-azaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile

2-chloro-4-[(4R,5R,9S)-9-hydroxy-4-methoxy-2-oxo-1-oxa-3-azaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile (PubChem CID 118453602) has the molecular formula C16H17ClN2O4 and a molecular weight of 336.78 g/mol. Its IUPAC name is 2-chloro-4-[(4R,5R,9S)-9-hydroxy-4-methoxy-2-oxo-1-oxa-3-azaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(4R,5R,9S)-9-hydroxy-4-methoxy-2-oxo-1-oxa-3-azaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile
PubChem CID118453602
Molecular FormulaC16H17ClN2O4
Molecular Weight336.78 g/mol
Exact Mass336.09
IUPAC Name2-chloro-4-[(4R,5R,9S)-9-hydroxy-4-methoxy-2-oxo-1-oxa-3-azaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile
SMILESCO[C@H]1N(c2ccc(C#N)c(Cl)c2C)C(=O)O[C@@]12CCC[C@@H]2O
InChIInChI=1S/C16H17ClN2O4/c1-9-11(6-5-10(8-18)13(9)17)19-14(22-2)16(23-15(19)21)7-3-4-12(16)20/h5-6,12,14,20H,3-4,7H2,1-2H3/t12-,14+,16+/m0/s1
InChIKeyGIVPMFBNWXVUEN-JGGQBBKZSA-N
XLogP2.73
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-chloro-4-[(4R,5R,9S)-9-hydroxy-4-methoxy-2-oxo-1-oxa-3-azaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-4-[(2S,3S)-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile
CID 59557024
2-chloro-4-[(4R,5S)-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-3-methylbenzonitrile
CID 123173561
2-chloro-4-[(2S,3R)-2-ethyl-3-hydroxy-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile
CID 59557001
2-chloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-3-methylbenzonitrile
CID 59370500
2-chloro-4-[(2S,3R)-2,3-dimethyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile
CID 147794640
2-chloro-4-[9-(hydroxymethyl)-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile
CID 71736643
4-[(5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-2-chloro-3-methylbenzonitrile
CID 125499187
4-[(7S,7aR)-7-hydroxy-3-oxo-1-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile
CID 71081026
4-[(1R,7aR)-7-hydroxy-3-oxo-1-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile
CID 149240374
2-chloro-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-methylbenzonitrile
CID 11630492
2-chloro-4-(9-ethyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile
CID 118462010
2-chloro-3-methyl-4-[(4S,5R)-5-methyl-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile
CID 56960844

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(4R,5R,9S)-9-hydroxy-4-methoxy-2-oxo-1-oxa-3-azaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile?
The IUPAC name of 2-chloro-4-[(4R,5R,9S)-9-hydroxy-4-methoxy-2-oxo-1-oxa-3-azaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile (CID 118453602) is 2-chloro-4-[(4R,5R,9S)-9-hydroxy-4-methoxy-2-oxo-1-oxa-3-azaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile.
What is the SMILES notation for 2-chloro-4-[(4R,5R,9S)-9-hydroxy-4-methoxy-2-oxo-1-oxa-3-azaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile?
The canonical SMILES for 2-chloro-4-[(4R,5R,9S)-9-hydroxy-4-methoxy-2-oxo-1-oxa-3-azaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile is CO[C@H]1N(c2ccc(C#N)c(Cl)c2C)C(=O)O[C@@]12CCC[C@@H]2O.
What is the InChIKey of 2-chloro-4-[(4R,5R,9S)-9-hydroxy-4-methoxy-2-oxo-1-oxa-3-azaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile?
The InChIKey is GIVPMFBNWXVUEN-JGGQBBKZSA-N. The full InChI is InChI=1S/C16H17ClN2O4/c1-9-11(6-5-10(8-18)13(9)17)19-14(22-2)16(23-15(19)21)7-3-4-12(16)20/h5-6,12,14,20H,3-4,7H2,1-2H3/t12-,14+,16+/m0/s1.
What are the key properties of 2-chloro-4-[(4R,5R,9S)-9-hydroxy-4-methoxy-2-oxo-1-oxa-3-azaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile?
2-chloro-4-[(4R,5R,9S)-9-hydroxy-4-methoxy-2-oxo-1-oxa-3-azaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile has a molecular weight of 336.78 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(4R,5R,9S)-9-hydroxy-4-methoxy-2-oxo-1-oxa-3-azaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile is sourced from PubChem (CID 118453602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).