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

C21H24N2O8 — CID 88663339

IUPACethyl 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
SMILESCCOC(=O)C(C)C1(N2C(=O)[C@@H](N3C(=O)OC[C@@H]3c3ccccc3)[C@H]2C=O)OC(C)O1
InChIInChI=1S/C21H24N2O8/c1-4-28-19(26)12(2)21(30-13(3)31-21)23-15(10-24)17(18(23)25)22-16(11-29-20(22)27)14-8-6-5-7-9-14/h5-10,12-13,15-17H,4,11H2,1-3H3/t12?,13?,15-,16-,17+,21?/m1/s1
InChIKeyBBTQXMSIHUWCCR-WCTQZSHLSA-N
MW432.43 g/mol
LogP1.20
Rot. Bonds7

About 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

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 (PubChem CID 88663339) has the molecular formula C21H24N2O8 and a molecular weight of 432.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID88663339
Molecular FormulaC21H24N2O8
Molecular Weight432.43 g/mol
Exact Mass432.15
IUPAC Nameethyl 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
SMILESCCOC(=O)C(C)C1(N2C(=O)[C@@H](N3C(=O)OC[C@@H]3c3ccccc3)[C@H]2C=O)OC(C)O1
InChIInChI=1S/C21H24N2O8/c1-4-28-19(26)12(2)21(30-13(3)31-21)23-15(10-24)17(18(23)25)22-16(11-29-20(22)27)14-8-6-5-7-9-14/h5-10,12-13,15-17H,4,11H2,1-3H3/t12?,13?,15-,16-,17+,21?/m1/s1
InChIKeyBBTQXMSIHUWCCR-WCTQZSHLSA-N
XLogP1.20
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
(4S)-3-[(2R,3S)-1-methyl-2-(2-methylpropyl)-4-oxoazetidin-3-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 23251083
2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]acetic acid
CID 66587194
tert-butyl (1R,2R,3S)-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-pentylcyclopropane-1-carboxylate
CID 139038611
diethyl (8R)-5-oxo-8-phenyl-1,3,7,8-tetrahydro-[1,3,4]oxadiazolo[3,4-c][1,3,4]oxadiazine-1,3-dicarboxylate
CID 101345822
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
ethyl 5-oxo-3-phenyl-7a-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 69408578
tert-butyl (2S)-2-methyl-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]pent-4-enoate
CID 134870532
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
(2R,5R,6S)-5-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-2-phenyl-6-propyl-1,3-oxazinan-4-one
CID 101130998
3-(3-methylbutanoyl)-4-phenyl-1,3-oxazolidin-2-one
CID 67991997
(4S)-3-[4-(aminomethyl)cyclohexyl]-4-phenyl-1,3-oxazolidin-2-one
CID 143706107

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C(C)C1(N2C(=O)[C@@H](N3C(=O)OC[C@@H]3c3ccccc3)[C@H]2C=O)OC(C)O1.
What is the InChIKey of 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?
The InChIKey is BBTQXMSIHUWCCR-WCTQZSHLSA-N. The full InChI is InChI=1S/C21H24N2O8/c1-4-28-19(26)12(2)21(30-13(3)31-21)23-15(10-24)17(18(23)25)22-16(11-29-20(22)27)14-8-6-5-7-9-14/h5-10,12-13,15-17H,4,11H2,1-3H3/t12?,13?,15-,16-,17+,21?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 432.43 g/mol, XLogP of 1.20, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88663339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).