ethyl (2S)-1-[(2R)-2-phenylazetidin-1-yl]sulfonylpyrrolidine-2-carboxylate

C16H22N2O4S — CID 97184210

IUPACethyl (2S)-1-[(2R)-2-phenylazetidin-1-yl]sulfonylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1S(=O)(=O)N1CC[C@@H]1c1ccccc1
InChIInChI=1S/C16H22N2O4S/c1-2-22-16(19)15-9-6-11-17(15)23(20,21)18-12-10-14(18)13-7-4-3-5-8-13/h3-5,7-8,14-15H,2,6,9-12H2,1H3/t14-,15+/m1/s1
InChIKeyPKGZOTYCOSRBMA-CABCVRRESA-N
MW338.43 g/mol
LogP1.71
Rot. Bonds5

About ethyl (2S)-1-[(2R)-2-phenylazetidin-1-yl]sulfonylpyrrolidine-2-carboxylate

ethyl (2S)-1-[(2R)-2-phenylazetidin-1-yl]sulfonylpyrrolidine-2-carboxylate (PubChem CID 97184210) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is ethyl (2S)-1-[(2R)-2-phenylazetidin-1-yl]sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[(2R)-2-phenylazetidin-1-yl]sulfonylpyrrolidine-2-carboxylate
PubChem CID97184210
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Nameethyl (2S)-1-[(2R)-2-phenylazetidin-1-yl]sulfonylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1S(=O)(=O)N1CC[C@@H]1c1ccccc1
InChIInChI=1S/C16H22N2O4S/c1-2-22-16(19)15-9-6-11-17(15)23(20,21)18-12-10-14(18)13-7-4-3-5-8-13/h3-5,7-8,14-15H,2,6,9-12H2,1H3/t14-,15+/m1/s1
InChIKeyPKGZOTYCOSRBMA-CABCVRRESA-N
XLogP1.71
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-1-[(2R)-2-phenylpyrrolidin-1-yl]sulfonylpiperidine-3-carboxylate
CID 34052695
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CID 42956034
ethyl (2S)-1-(2-aminophenyl)sulfonylpyrrolidine-2-carboxylate
CID 11522251
ethyl 1-methyl-5-phenylpyrrolidine-2-carboxylate
CID 14031444
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
ethyl 1-(2-ethylsulfonylphenyl)pyrrolidine-2-carboxylate
CID 62006305
ethyl (1S,3R,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
CID 11889765
ethyl 1-(3-aminopiperidin-1-yl)sulfonylpyrrolidine-2-carboxylate
CID 43605490
ethyl 1-[(2S)-2-methylpiperazin-1-yl]sulfonylpyrrolidine-2-carboxylate
CID 82755269
ethyl 1-(methylsulfamoyl)pyrrolidine-2-carboxylate
CID 43362367
ethyl (2S)-1-chlorosulfonylpiperidine-2-carboxylate
CID 59049637
ethyl 1-(3,5-dimethylpiperazin-1-yl)sulfonylpyrrolidine-2-carboxylate
CID 63871963

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[(2R)-2-phenylazetidin-1-yl]sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[(2R)-2-phenylazetidin-1-yl]sulfonylpyrrolidine-2-carboxylate (CID 97184210) is ethyl (2S)-1-[(2R)-2-phenylazetidin-1-yl]sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[(2R)-2-phenylazetidin-1-yl]sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[(2R)-2-phenylazetidin-1-yl]sulfonylpyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1CCCN1S(=O)(=O)N1CC[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (2S)-1-[(2R)-2-phenylazetidin-1-yl]sulfonylpyrrolidine-2-carboxylate?
The InChIKey is PKGZOTYCOSRBMA-CABCVRRESA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-2-22-16(19)15-9-6-11-17(15)23(20,21)18-12-10-14(18)13-7-4-3-5-8-13/h3-5,7-8,14-15H,2,6,9-12H2,1H3/t14-,15+/m1/s1.
What are the key properties of ethyl (2S)-1-[(2R)-2-phenylazetidin-1-yl]sulfonylpyrrolidine-2-carboxylate?
ethyl (2S)-1-[(2R)-2-phenylazetidin-1-yl]sulfonylpyrrolidine-2-carboxylate has a molecular weight of 338.43 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[(2R)-2-phenylazetidin-1-yl]sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 97184210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).