benzyl (2S)-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]aziridine-1-carboxylate

C20H18N2O5 — CID 53467473

IUPACbenzyl (2S)-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]aziridine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H]1C(=O)N1C(=O)OC[C@@H]1c1ccccc1
InChIInChI=1S/C20H18N2O5/c23-18(22-17(13-27-20(22)25)15-9-5-2-6-10-15)16-11-21(16)19(24)26-12-14-7-3-1-4-8-14/h1-10,16-17H,11-13H2/t16-,17+,21?/m0/s1
InChIKeyZVFYAPSWMMQYOP-NXRUOVBSSA-N
MW366.37 g/mol
LogP2.73
Rot. Bonds4

About benzyl (2S)-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]aziridine-1-carboxylate

benzyl (2S)-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]aziridine-1-carboxylate (PubChem CID 53467473) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is benzyl (2S)-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]aziridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]aziridine-1-carboxylate
PubChem CID53467473
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Namebenzyl (2S)-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]aziridine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H]1C(=O)N1C(=O)OC[C@@H]1c1ccccc1
InChIInChI=1S/C20H18N2O5/c23-18(22-17(13-27-20(22)25)15-9-5-2-6-10-15)16-11-21(16)19(24)26-12-14-7-3-1-4-8-14/h1-10,16-17H,11-13H2/t16-,17+,21?/m0/s1
InChIKeyZVFYAPSWMMQYOP-NXRUOVBSSA-N
XLogP2.73
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-oxo-4-phenylazetidine-1-carboxylate
CID 11323488
(3R,5S)-5-phenyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 102278836
(4S)-3-[(E)-2-methyl-4-phenylmethoxybut-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 25231256
(2R,4S)-1-phenylmethoxycarbonylpyrrolidine-2,4-dicarboxylic acid
CID 18391508
(4S)-3-[(2S,3R)-3-hydroxy-2-methyl-6-phenylmethoxyhexanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 102386100
benzyl 2-oxo-3-phenylmorpholine-4-carboxylate
CID 10946862
3-[(2R)-2-methyl-3-phenylpropanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 145030895
(2S)-4-(furan-3-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70551253
(4S)-4-phenyl-3-[(2R,3S,5S)-2,3,5-trimethyl-7-phenylmethoxyheptanoyl]-1,3-oxazolidin-2-one
CID 11384699
(4R)-3-[(3S,4R)-1-benzyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one
CID 153407374
benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate
CID 176637455
(4S)-3-phenylmethoxycarbonyl-1,3-oxazolidine-4-carboxylic acid
CID 688328

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]aziridine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]aziridine-1-carboxylate (CID 53467473) is benzyl (2S)-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]aziridine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]aziridine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]aziridine-1-carboxylate is O=C(OCc1ccccc1)N1C[C@H]1C(=O)N1C(=O)OC[C@@H]1c1ccccc1.
What is the InChIKey of benzyl (2S)-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]aziridine-1-carboxylate?
The InChIKey is ZVFYAPSWMMQYOP-NXRUOVBSSA-N. The full InChI is InChI=1S/C20H18N2O5/c23-18(22-17(13-27-20(22)25)15-9-5-2-6-10-15)16-11-21(16)19(24)26-12-14-7-3-1-4-8-14/h1-10,16-17H,11-13H2/t16-,17+,21?/m0/s1.
What are the key properties of benzyl (2S)-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]aziridine-1-carboxylate?
benzyl (2S)-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]aziridine-1-carboxylate has a molecular weight of 366.37 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]aziridine-1-carboxylate is sourced from PubChem (CID 53467473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).