(2S)-4-methyl-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]pentanoyl fluoride

C26H27FN2O4 — CID 173201275

IUPAC(2S)-4-methyl-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]pentanoyl fluoride
SMILESCC(C)C[C@@H](C(=O)F)N1C(=O)C(N2C(=O)OC[C@@H]2c2ccccc2)C1C=Cc1ccccc1
InChIInChI=1S/C26H27FN2O4/c1-17(2)15-21(24(27)30)28-20(14-13-18-9-5-3-6-10-18)23(25(28)31)29-22(16-33-26(29)32)19-11-7-4-8-12-19/h3-14,17,20-23H,15-16H2,1-2H3/t20?,21-,22+,23?/m0/s1
InChIKeyKQOVJKMKCWFSAH-YGZJECHCSA-N
MW450.51 g/mol
LogP4.38
Rot. Bonds8

About (2S)-4-methyl-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]pentanoyl fluoride

(2S)-4-methyl-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]pentanoyl fluoride (PubChem CID 173201275) has the molecular formula C26H27FN2O4 and a molecular weight of 450.51 g/mol. Its IUPAC name is (2S)-4-methyl-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]pentanoyl fluoride.

Molecular Properties

Compound Name(2S)-4-methyl-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]pentanoyl fluoride
PubChem CID173201275
Molecular FormulaC26H27FN2O4
Molecular Weight450.51 g/mol
Exact Mass450.20
IUPAC Name(2S)-4-methyl-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]pentanoyl fluoride
SMILESCC(C)C[C@@H](C(=O)F)N1C(=O)C(N2C(=O)OC[C@@H]2c2ccccc2)C1C=Cc1ccccc1
InChIInChI=1S/C26H27FN2O4/c1-17(2)15-21(24(27)30)28-20(14-13-18-9-5-3-6-10-18)23(25(28)31)29-22(16-33-26(29)32)19-11-7-4-8-12-19/h3-14,17,20-23H,15-16H2,1-2H3/t20?,21-,22+,23?/m0/s1
InChIKeyKQOVJKMKCWFSAH-YGZJECHCSA-N
XLogP4.38
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-4-methyl-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]pentanoyl fluoride with MolForge

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Related Compounds

benzyl 2-((3S,4R)-2-oxo-3-((S)-2-oxo-4-phenyloxazolidin-3-yl)-4-((E)-styryl)azetidin-1-yl)acetate
CID 44428418
(S)-benzyl 4-methyl-2-((3S,4R)-2-oxo-3-((S)-2-oxo-4-phenyloxazolidin-3-yl)-4-((E)-styryl)azetidin-1-yl)pentanoate
CID 44428420
(S)-3-((3S,4R)-1-((S)-4-methyl-1-oxo-1-(4-(2-(piperidin-1-yl)ethyl)piperidin-1-yl)pentan-2-yl)-2-oxo-4-((E)-styryl)azetidin-3-yl)-4-phenyloxazolidin-2-one
CID 44428425
(S)-3-((3S,4R)-1-((S)-4-methyl-1-oxo-1-(4-(piperidin-1-yl)piperidin-1-yl)pentan-2-yl)-2-oxo-4-((E)-styryl)azetidin-3-yl)-4-phenyloxazolidin-2-one
CID 44428426
(S)-N-benzyl-4-methyl-2-((3S,4R)-2-oxo-3-((S)-2-oxo-4-phenyloxazolidin-3-yl)-4-((E)-styryl)azetidin-1-yl)pentanamide
CID 44428427
(S)-N-(3-(trifluoromethyl)benzyl)-4-methyl-2-((3S,4R)-2-oxo-3-((S)-2-oxo-4-phenyloxazolidin-3-yl)-4-((E)-styryl)azetidin-1-yl)pentanamide
CID 44428430
(S)-3-((3S,4R)-1-(4,4-dimethyl-1,3-dioxo-1-(4-(2-(piperidin-1-yl)ethyl)piperidin-1-yl)pentan-2-yl)-2-oxo-4-((E)-styryl)azetidin-3-yl)-4-phenyloxazolidin-2-one
CID 44428432
(4R)-3-[4-[benzyl(methyl)amino]butyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134136675
3-[4-[Benzyl(methyl)amino]butyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134150074
(4S)-3-[4-[benzyl(methyl)amino]butyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134157470
(S)-N4-(3-(trifluoromethyl)benzyl)-N1-(2-(dimethylamino)ethyl)-2-((3S,4R)-2-oxo-3-((S)-2-oxo-4-phenyloxazolidin-3-yl)-4-((E)-styryl)azetidin-1-yl)succinamide
CID 44428503
(S)-N4-(3-(trifluoromethyl)benzyl)-N1-(3-(dimethylamino)propyl)-2-((3S,4R)-2-oxo-3-((S)-2-oxo-4-phenyloxazolidin-3-yl)-4-((E)-styryl)azetidin-1-yl)succinamide
CID 44428505

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]pentanoyl fluoride?
The IUPAC name of (2S)-4-methyl-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]pentanoyl fluoride (CID 173201275) is (2S)-4-methyl-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]pentanoyl fluoride.
What is the SMILES notation for (2S)-4-methyl-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]pentanoyl fluoride?
The canonical SMILES for (2S)-4-methyl-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]pentanoyl fluoride is CC(C)C[C@@H](C(=O)F)N1C(=O)C(N2C(=O)OC[C@@H]2c2ccccc2)C1C=Cc1ccccc1.
What is the InChIKey of (2S)-4-methyl-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]pentanoyl fluoride?
The InChIKey is KQOVJKMKCWFSAH-YGZJECHCSA-N. The full InChI is InChI=1S/C26H27FN2O4/c1-17(2)15-21(24(27)30)28-20(14-13-18-9-5-3-6-10-18)23(25(28)31)29-22(16-33-26(29)32)19-11-7-4-8-12-19/h3-14,17,20-23H,15-16H2,1-2H3/t20?,21-,22+,23?/m0/s1.
What are the key properties of (2S)-4-methyl-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]pentanoyl fluoride?
(2S)-4-methyl-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]pentanoyl fluoride has a molecular weight of 450.51 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]pentanoyl fluoride is sourced from PubChem (CID 173201275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).