methyl (3S,5S)-2-benzyl-3-[(2S,3S)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1,2-oxazolidine-5-carboxylate

C24H26N2O5 — CID 101200884

IUPACmethyl (3S,5S)-2-benzyl-3-[(2S,3S)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1,2-oxazolidine-5-carboxylate
SMILESC=C[C@@H]1C(=O)N(c2ccc(OC)cc2)[C@@H]1[C@@H]1C[C@@H](C(=O)OC)ON1Cc1ccccc1
InChIInChI=1S/C24H26N2O5/c1-4-19-22(26(23(19)27)17-10-12-18(29-2)13-11-17)20-14-21(24(28)30-3)31-25(20)15-16-8-6-5-7-9-16/h4-13,19-22H,1,14-15H2,2-3H3/t19-,20-,21-,22-/m0/s1
InChIKeyOSAPHOGAEWSSAJ-CMOCDZPBSA-N
MW422.48 g/mol
LogP2.96
Rot. Bonds7

About methyl (3S,5S)-2-benzyl-3-[(2S,3S)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1,2-oxazolidine-5-carboxylate

methyl (3S,5S)-2-benzyl-3-[(2S,3S)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1,2-oxazolidine-5-carboxylate (PubChem CID 101200884) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is methyl (3S,5S)-2-benzyl-3-[(2S,3S)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1,2-oxazolidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (3S,5S)-2-benzyl-3-[(2S,3S)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1,2-oxazolidine-5-carboxylate
PubChem CID101200884
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Namemethyl (3S,5S)-2-benzyl-3-[(2S,3S)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1,2-oxazolidine-5-carboxylate
SMILESC=C[C@@H]1C(=O)N(c2ccc(OC)cc2)[C@@H]1[C@@H]1C[C@@H](C(=O)OC)ON1Cc1ccccc1
InChIInChI=1S/C24H26N2O5/c1-4-19-22(26(23(19)27)17-10-12-18(29-2)13-11-17)20-14-21(24(28)30-3)31-25(20)15-16-8-6-5-7-9-16/h4-13,19-22H,1,14-15H2,2-3H3/t19-,20-,21-,22-/m0/s1
InChIKeyOSAPHOGAEWSSAJ-CMOCDZPBSA-N
XLogP2.96
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3S,5S)-2-benzyl-3-[(2S,3S)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1,2-oxazolidine-5-carboxylate with MolForge

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Related Compounds

(3S,4R)-3-ethenyl-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 14068192
N-benzyl-1-[(2R,3R)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]methanimine oxide
CID 10871411
methyl (3S,5S)-2-benzyl-5-(prop-2-enoxymethyl)-1,2-oxazolidine-3-carboxylate
CID 11130068
methyl (3R,5S)-3-anthracen-9-yl-2-benzyl-1,2-oxazolidine-5-carboxylate
CID 11610966
methyl (3S,5R)-2-benzyl-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-1,2-oxazolidine-5-carboxylate
CID 101184077
(3R,4S)-3-ethenyl-1-[(4-methoxyphenyl)methyl]-4-phenylazetidin-2-one
CID 10266407
(3R,4S)-3-ethenyl-1-(4-methoxyphenyl)-4-[(E)-1-phenylprop-1-en-2-yl]azetidin-2-one
CID 10064561
tert-butyl (4R)-4-[(3S,5S)-2-benzyl-5-methoxycarbonyl-1,2-oxazolidin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11567970
methyl (2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidine-2-carboxylate
CID 100915474
(1S,3E,4S,5R)-4-benzyl-6-(4-methoxyphenyl)-3-(triphenylstannylmethylidene)-6-azabicyclo[3.2.0]heptan-7-one
CID 15470888
[(3S,3aS,6aS)-1-benzyl-5-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-3-yl] N-(4-methoxyphenyl)carbamate
CID 146120008
methyl (3S,4S)-1-benzyl-4-ethenyl-2-oxopyrrolidine-3-carboxylate
CID 10682701

Frequently Asked Questions

What is the IUPAC name of methyl (3S,5S)-2-benzyl-3-[(2S,3S)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1,2-oxazolidine-5-carboxylate?
The IUPAC name of methyl (3S,5S)-2-benzyl-3-[(2S,3S)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1,2-oxazolidine-5-carboxylate (CID 101200884) is methyl (3S,5S)-2-benzyl-3-[(2S,3S)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1,2-oxazolidine-5-carboxylate.
What is the SMILES notation for methyl (3S,5S)-2-benzyl-3-[(2S,3S)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1,2-oxazolidine-5-carboxylate?
The canonical SMILES for methyl (3S,5S)-2-benzyl-3-[(2S,3S)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1,2-oxazolidine-5-carboxylate is C=C[C@@H]1C(=O)N(c2ccc(OC)cc2)[C@@H]1[C@@H]1C[C@@H](C(=O)OC)ON1Cc1ccccc1.
What is the InChIKey of methyl (3S,5S)-2-benzyl-3-[(2S,3S)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1,2-oxazolidine-5-carboxylate?
The InChIKey is OSAPHOGAEWSSAJ-CMOCDZPBSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-4-19-22(26(23(19)27)17-10-12-18(29-2)13-11-17)20-14-21(24(28)30-3)31-25(20)15-16-8-6-5-7-9-16/h4-13,19-22H,1,14-15H2,2-3H3/t19-,20-,21-,22-/m0/s1.
What are the key properties of methyl (3S,5S)-2-benzyl-3-[(2S,3S)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1,2-oxazolidine-5-carboxylate?
methyl (3S,5S)-2-benzyl-3-[(2S,3S)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1,2-oxazolidine-5-carboxylate has a molecular weight of 422.48 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5S)-2-benzyl-3-[(2S,3S)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1,2-oxazolidine-5-carboxylate is sourced from PubChem (CID 101200884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).