ethyl 2-[(2R,3S,4S)-1-benzyl-2-cyano-4-ethylazetidin-3-yl]acetate

C17H22N2O2 — CID 11507507

IUPACethyl 2-[(2R,3S,4S)-1-benzyl-2-cyano-4-ethylazetidin-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1[C@H](C#N)N(Cc2ccccc2)[C@H]1CC
InChIInChI=1S/C17H22N2O2/c1-3-15-14(10-17(20)21-4-2)16(11-18)19(15)12-13-8-6-5-7-9-13/h5-9,14-16H,3-4,10,12H2,1-2H3/t14-,15-,16-/m0/s1
InChIKeyOXUZFKPQSWTIRV-JYJNAYRXSA-N
MW286.38 g/mol
LogP2.74
Rot. Bonds6

About ethyl 2-[(2R,3S,4S)-1-benzyl-2-cyano-4-ethylazetidin-3-yl]acetate

ethyl 2-[(2R,3S,4S)-1-benzyl-2-cyano-4-ethylazetidin-3-yl]acetate (PubChem CID 11507507) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is ethyl 2-[(2R,3S,4S)-1-benzyl-2-cyano-4-ethylazetidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R,3S,4S)-1-benzyl-2-cyano-4-ethylazetidin-3-yl]acetate
PubChem CID11507507
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Nameethyl 2-[(2R,3S,4S)-1-benzyl-2-cyano-4-ethylazetidin-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1[C@H](C#N)N(Cc2ccccc2)[C@H]1CC
InChIInChI=1S/C17H22N2O2/c1-3-15-14(10-17(20)21-4-2)16(11-18)19(15)12-13-8-6-5-7-9-13/h5-9,14-16H,3-4,10,12H2,1-2H3/t14-,15-,16-/m0/s1
InChIKeyOXUZFKPQSWTIRV-JYJNAYRXSA-N
XLogP2.74
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(2R,3S,4S)-1-benzyl-2-cyano-4-ethylazetidin-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[(2R,3S,4S)-1-benzyl-2-cyano-4-propan-2-ylazetidin-3-yl]acetate
CID 11609124
ethyl 2-[(2S,3S,4S)-1-benzyl-2-cyano-4-propan-2-ylazetidin-3-yl]acetate
CID 11543958
methyl (2S,3S)-1-benzyl-3-ethylaziridine-2-carboxylate
CID 11148704
diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591
[(2R,3R)-1-benzyl-3-ethylaziridin-2-yl]methanol
CID 11435445
(2R,3S,4S,5S)-5-ethyl-1-hydroxy-4-methyl-3-phenylmethoxypyrrolidine-2-carbonitrile
CID 159810058
ethyl 2-phenylacetate;hydrate
CID 141257001
(2S,3S)-1-benzyl-3-ethoxycarbonylaziridine-2-carboxylic acid
CID 139695326
ethyl 2-(1-benzylimidazolidin-2-yl)acetate
CID 134875618
ethyl 2-phenylacetate
CID 7590
ethyl 4-benzyl-3,5-dimethylpiperazine-1-carboxylate
CID 110393902
ethyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 12064962

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,3S,4S)-1-benzyl-2-cyano-4-ethylazetidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(2R,3S,4S)-1-benzyl-2-cyano-4-ethylazetidin-3-yl]acetate (CID 11507507) is ethyl 2-[(2R,3S,4S)-1-benzyl-2-cyano-4-ethylazetidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(2R,3S,4S)-1-benzyl-2-cyano-4-ethylazetidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(2R,3S,4S)-1-benzyl-2-cyano-4-ethylazetidin-3-yl]acetate is CCOC(=O)C[C@@H]1[C@H](C#N)N(Cc2ccccc2)[C@H]1CC.
What is the InChIKey of ethyl 2-[(2R,3S,4S)-1-benzyl-2-cyano-4-ethylazetidin-3-yl]acetate?
The InChIKey is OXUZFKPQSWTIRV-JYJNAYRXSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-3-15-14(10-17(20)21-4-2)16(11-18)19(15)12-13-8-6-5-7-9-13/h5-9,14-16H,3-4,10,12H2,1-2H3/t14-,15-,16-/m0/s1.
What are the key properties of ethyl 2-[(2R,3S,4S)-1-benzyl-2-cyano-4-ethylazetidin-3-yl]acetate?
ethyl 2-[(2R,3S,4S)-1-benzyl-2-cyano-4-ethylazetidin-3-yl]acetate has a molecular weight of 286.38 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,3S,4S)-1-benzyl-2-cyano-4-ethylazetidin-3-yl]acetate is sourced from PubChem (CID 11507507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).