benzyl 4-[(2S,3S)-2-formyl-4-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]azetidin-1-yl]-2,5-dimethyl-1,3-dioxolane-4-carboxylate

C26H26N2O8 — CID 18632398

IUPACbenzyl 4-[(2S,3S)-2-formyl-4-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]azetidin-1-yl]-2,5-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCC1OC(C)C(C(=O)OCc2ccccc2)(N2C(=O)[C@@H](N3C(=O)OC[C@@H]3c3ccccc3)[C@H]2C=O)O1
InChIInChI=1S/C26H26N2O8/c1-16-26(36-17(2)35-16,24(31)33-14-18-9-5-3-6-10-18)28-20(13-29)22(23(28)30)27-21(15-34-25(27)32)19-11-7-4-8-12-19/h3-13,16-17,20-22H,14-15H2,1-2H3/t16?,17?,20-,21-,22+,26?/m1/s1
InChIKeyHHKCHMCDKXLVMU-QQKBGAAKSA-N
MW494.50 g/mol
LogP2.18
Rot. Bonds7

About benzyl 4-[(2S,3S)-2-formyl-4-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]azetidin-1-yl]-2,5-dimethyl-1,3-dioxolane-4-carboxylate

benzyl 4-[(2S,3S)-2-formyl-4-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]azetidin-1-yl]-2,5-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 18632398) has the molecular formula C26H26N2O8 and a molecular weight of 494.50 g/mol. Its IUPAC name is benzyl 4-[(2S,3S)-2-formyl-4-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]azetidin-1-yl]-2,5-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(2S,3S)-2-formyl-4-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]azetidin-1-yl]-2,5-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID18632398
Molecular FormulaC26H26N2O8
Molecular Weight494.50 g/mol
Exact Mass494.17
IUPAC Namebenzyl 4-[(2S,3S)-2-formyl-4-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]azetidin-1-yl]-2,5-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCC1OC(C)C(C(=O)OCc2ccccc2)(N2C(=O)[C@@H](N3C(=O)OC[C@@H]3c3ccccc3)[C@H]2C=O)O1
InChIInChI=1S/C26H26N2O8/c1-16-26(36-17(2)35-16,24(31)33-14-18-9-5-3-6-10-18)28-20(13-29)22(23(28)30)27-21(15-34-25(27)32)19-11-7-4-8-12-19/h3-13,16-17,20-22H,14-15H2,1-2H3/t16?,17?,20-,21-,22+,26?/m1/s1
InChIKeyHHKCHMCDKXLVMU-QQKBGAAKSA-N
XLogP2.18
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl 4-[(2S,3S)-2-formyl-4-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]azetidin-1-yl]-2,5-dimethyl-1,3-dioxolane-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[2-[(2S,3S)-2-formyl-4-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]azetidin-1-yl]-4-methyl-1,3-dioxetan-2-yl]propanoate
CID 88663339
2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]acetic acid
CID 66587194
benzyl (3S,7aR)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole-6-carboxylate
CID 10042687
(4S)-3-[(2R,3S)-1-methyl-2-(2-methylpropyl)-4-oxoazetidin-3-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 23251083
(4S)-3-[(2S,3S)-1-benzyl-2-(hydroxymethyl)-2-methyl-4-oxoazetidin-3-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 10761399
methyl (2S,3R,6R,7S)-8-oxo-7-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-phenylsulfanyl-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 10095382
tert-butyl (4S)-5-oxo-4-[2-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-[(E)-2-phenylethenyl]azetidin-1-yl]pentanoate
CID 138474890
benzyl (2S)-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]aziridine-1-carboxylate
CID 53467473
(4R)-3-[(2S,4S)-5-oxo-4-phenylmethoxyoxolan-2-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 11462329
(4S)-3-[(E)-2-methyl-4-phenylmethoxybut-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 25231256
4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]-4-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 67531858
(4S)-3-[4-(aminomethyl)cyclohexyl]-4-phenyl-1,3-oxazolidin-2-one
CID 143706107

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(2S,3S)-2-formyl-4-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]azetidin-1-yl]-2,5-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of benzyl 4-[(2S,3S)-2-formyl-4-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]azetidin-1-yl]-2,5-dimethyl-1,3-dioxolane-4-carboxylate (CID 18632398) is benzyl 4-[(2S,3S)-2-formyl-4-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]azetidin-1-yl]-2,5-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for benzyl 4-[(2S,3S)-2-formyl-4-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]azetidin-1-yl]-2,5-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for benzyl 4-[(2S,3S)-2-formyl-4-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]azetidin-1-yl]-2,5-dimethyl-1,3-dioxolane-4-carboxylate is CC1OC(C)C(C(=O)OCc2ccccc2)(N2C(=O)[C@@H](N3C(=O)OC[C@@H]3c3ccccc3)[C@H]2C=O)O1.
What is the InChIKey of benzyl 4-[(2S,3S)-2-formyl-4-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]azetidin-1-yl]-2,5-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is HHKCHMCDKXLVMU-QQKBGAAKSA-N. The full InChI is InChI=1S/C26H26N2O8/c1-16-26(36-17(2)35-16,24(31)33-14-18-9-5-3-6-10-18)28-20(13-29)22(23(28)30)27-21(15-34-25(27)32)19-11-7-4-8-12-19/h3-13,16-17,20-22H,14-15H2,1-2H3/t16?,17?,20-,21-,22+,26?/m1/s1.
What are the key properties of benzyl 4-[(2S,3S)-2-formyl-4-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]azetidin-1-yl]-2,5-dimethyl-1,3-dioxolane-4-carboxylate?
benzyl 4-[(2S,3S)-2-formyl-4-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]azetidin-1-yl]-2,5-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 494.50 g/mol, XLogP of 2.18, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(2S,3S)-2-formyl-4-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]azetidin-1-yl]-2,5-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 18632398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).