methyl 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)pentanoate

C16H21NO3S — CID 54548317

IUPACmethyl 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)pentanoate
SMILESCCCC(C(=O)OC)N1C(=O)CC1SCc1ccccc1
InChIInChI=1S/C16H21NO3S/c1-3-7-13(16(19)20-2)17-14(18)10-15(17)21-11-12-8-5-4-6-9-12/h4-6,8-9,13,15H,3,7,10-11H2,1-2H3
InChIKeyZIDHSTNWHIUHBP-UHFFFAOYSA-N
MW307.41 g/mol
LogP2.82
Rot. Bonds7

About methyl 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)pentanoate

methyl 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)pentanoate (PubChem CID 54548317) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is methyl 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)pentanoate.

Molecular Properties

Compound Namemethyl 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)pentanoate
PubChem CID54548317
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Namemethyl 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)pentanoate
SMILESCCCC(C(=O)OC)N1C(=O)CC1SCc1ccccc1
InChIInChI=1S/C16H21NO3S/c1-3-7-13(16(19)20-2)17-14(18)10-15(17)21-11-12-8-5-4-6-9-12/h4-6,8-9,13,15H,3,7,10-11H2,1-2H3
InChIKeyZIDHSTNWHIUHBP-UHFFFAOYSA-N
XLogP2.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(2S)-2-(benzylsulfanylmethyl)aziridin-1-yl]-3-phenylpropanoate
CID 87899013
methyl (2S)-2-[(3R)-3-benzyl-5-oxopiperazin-1-yl]hexanoate
CID 57025518
methyl 2-(4-phenylpiperazin-1-yl)pentanoate
CID 43906551
methyl (2R)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoate
CID 168503334
methyl formate;methyl 2-(3'-oxo-5'-phenylmethoxyspiro[cyclopropane-1,1'-isoindole]-2'-yl)pentanoate
CID 163268102
methyl (2S)-2-(3-amino-5-methyl-2-oxopyrrolidin-1-yl)-3-phenylpropanoate
CID 145173321
methyl (2S)-2-[4-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]piperazin-1-yl]-3-phenylpropanoate
CID 11090885
N-[2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)acetyl]-6-phenylhexanamide
CID 19605348
methyl (2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoate
CID 168674837
methyl (2R)-2-pyrrol-1-ylpentanoate
CID 101386309
methyl (2R)-2-(2,5-dihydropyrrol-1-yl)-3-phenylpropanoate
CID 135574815
methyl 3-phenyl-2-pyrrolidin-1-ylpropanoate
CID 20833938

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)pentanoate?
The IUPAC name of methyl 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)pentanoate (CID 54548317) is methyl 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)pentanoate.
What is the SMILES notation for methyl 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)pentanoate?
The canonical SMILES for methyl 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)pentanoate is CCCC(C(=O)OC)N1C(=O)CC1SCc1ccccc1.
What is the InChIKey of methyl 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)pentanoate?
The InChIKey is ZIDHSTNWHIUHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-3-7-13(16(19)20-2)17-14(18)10-15(17)21-11-12-8-5-4-6-9-12/h4-6,8-9,13,15H,3,7,10-11H2,1-2H3.
What are the key properties of methyl 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)pentanoate?
methyl 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)pentanoate has a molecular weight of 307.41 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)pentanoate is sourced from PubChem (CID 54548317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).