(2S,3S)-3-chloro-2-ethoxy-1-methyl-4-oxoazetidine-3-carbonitrile

C7H9ClN2O2 — CID 102090917

IUPAC(2S,3S)-3-chloro-2-ethoxy-1-methyl-4-oxoazetidine-3-carbonitrile
SMILESCCO[C@@H]1N(C)C(=O)[C@]1(Cl)C#N
InChIInChI=1S/C7H9ClN2O2/c1-3-12-6-7(8,4-9)5(11)10(6)2/h6H,3H2,1-2H3/t6-,7+/m0/s1
InChIKeyYJIVYQZKUGCVRQ-NKWVEPMBSA-N
MW188.61 g/mol
LogP0.32
Rot. Bonds2

About (2S,3S)-3-chloro-2-ethoxy-1-methyl-4-oxoazetidine-3-carbonitrile

(2S,3S)-3-chloro-2-ethoxy-1-methyl-4-oxoazetidine-3-carbonitrile (PubChem CID 102090917) has the molecular formula C7H9ClN2O2 and a molecular weight of 188.61 g/mol. Its IUPAC name is (2S,3S)-3-chloro-2-ethoxy-1-methyl-4-oxoazetidine-3-carbonitrile.

Molecular Properties

Compound Name(2S,3S)-3-chloro-2-ethoxy-1-methyl-4-oxoazetidine-3-carbonitrile
PubChem CID102090917
Molecular FormulaC7H9ClN2O2
Molecular Weight188.61 g/mol
Exact Mass188.04
IUPAC Name(2S,3S)-3-chloro-2-ethoxy-1-methyl-4-oxoazetidine-3-carbonitrile
SMILESCCO[C@@H]1N(C)C(=O)[C@]1(Cl)C#N
InChIInChI=1S/C7H9ClN2O2/c1-3-12-6-7(8,4-9)5(11)10(6)2/h6H,3H2,1-2H3/t6-,7+/m0/s1
InChIKeyYJIVYQZKUGCVRQ-NKWVEPMBSA-N
XLogP0.32
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.61
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,4,4-tetrachloro-3-ethoxycyclobutan-1-one
CID 178075114
3-bromo-1-cyclohexyl-2-ethoxy-4-oxoazetidine-3-carbonitrile
CID 134934427
1-butyl-5-ethoxyimidazolidine-2,4-dione
CID 18425970
(2S,3S)-2-butylsulfanyl-3-chloro-4-oxo-1-phenylazetidine-3-carbonitrile
CID 134933657
2-chloro-3-ethoxy-2-methylcyclobutan-1-one
CID 130038321
2-(4-chlorophenyl)-3-ethoxy-4-methyl-5-oxo-3H-1,2,4-triazine-6-carbonitrile
CID 15881974
1-(dimethylamino)-3-ethoxycyclobutane-1-carbonitrile
CID 106823949
1-bromo-3-ethoxycyclobutane-1-carbonitrile
CID 106824047
1-(4-tert-butylphenyl)-5,7-dimethyl-4,6,8-trioxo-5,7-diazaspiro[2.5]octane-2,2-dicarbonitrile
CID 102592111
3-(3,5,5-trimethyl-2,4-dioxoimidazolidin-1-yl)propanenitrile
CID 593423
ethyl 2-cyano-2-methyl-6-oxocyclohexane-1-carboxylate
CID 12924411
(1S,5S)-3,6,6-trimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
CID 98047176

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-chloro-2-ethoxy-1-methyl-4-oxoazetidine-3-carbonitrile?
The IUPAC name of (2S,3S)-3-chloro-2-ethoxy-1-methyl-4-oxoazetidine-3-carbonitrile (CID 102090917) is (2S,3S)-3-chloro-2-ethoxy-1-methyl-4-oxoazetidine-3-carbonitrile.
What is the SMILES notation for (2S,3S)-3-chloro-2-ethoxy-1-methyl-4-oxoazetidine-3-carbonitrile?
The canonical SMILES for (2S,3S)-3-chloro-2-ethoxy-1-methyl-4-oxoazetidine-3-carbonitrile is CCO[C@@H]1N(C)C(=O)[C@]1(Cl)C#N.
What is the InChIKey of (2S,3S)-3-chloro-2-ethoxy-1-methyl-4-oxoazetidine-3-carbonitrile?
The InChIKey is YJIVYQZKUGCVRQ-NKWVEPMBSA-N. The full InChI is InChI=1S/C7H9ClN2O2/c1-3-12-6-7(8,4-9)5(11)10(6)2/h6H,3H2,1-2H3/t6-,7+/m0/s1.
What are the key properties of (2S,3S)-3-chloro-2-ethoxy-1-methyl-4-oxoazetidine-3-carbonitrile?
(2S,3S)-3-chloro-2-ethoxy-1-methyl-4-oxoazetidine-3-carbonitrile has a molecular weight of 188.61 g/mol, XLogP of 0.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-chloro-2-ethoxy-1-methyl-4-oxoazetidine-3-carbonitrile is sourced from PubChem (CID 102090917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).