tert-butyl (4S)-4-[(1R,2S)-2-fluoro-1-hydroxy-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C23H31FN2O7 — CID 135062076

IUPACtert-butyl (4S)-4-[(1R,2S)-2-fluoro-1-hydroxy-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@H]1[C@@H](c2ccccc2)OC(=O)N1C(=O)[C@@H](F)[C@H](O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H31FN2O7/c1-13-18(14-10-8-7-9-11-14)32-20(29)25(13)19(28)16(24)17(27)15-12-31-23(5,6)26(15)21(30)33-22(2,3)4/h7-11,13,15-18,27H,12H2,1-6H3/t13-,15-,16-,17+,18-/m0/s1
InChIKeyUVHIMQQRSKLPHK-FUJDEKNSSA-N
MW466.51 g/mol
LogP3.17
Rot. Bonds4

About tert-butyl (4S)-4-[(1R,2S)-2-fluoro-1-hydroxy-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(1R,2S)-2-fluoro-1-hydroxy-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 135062076) has the molecular formula C23H31FN2O7 and a molecular weight of 466.51 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(1R,2S)-2-fluoro-1-hydroxy-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(1R,2S)-2-fluoro-1-hydroxy-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID135062076
Molecular FormulaC23H31FN2O7
Molecular Weight466.51 g/mol
Exact Mass466.21
IUPAC Nametert-butyl (4S)-4-[(1R,2S)-2-fluoro-1-hydroxy-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@H]1[C@@H](c2ccccc2)OC(=O)N1C(=O)[C@@H](F)[C@H](O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H31FN2O7/c1-13-18(14-10-8-7-9-11-14)32-20(29)25(13)19(28)16(24)17(27)15-12-31-23(5,6)26(15)21(30)33-22(2,3)4/h7-11,13,15-18,27H,12H2,1-6H3/t13-,15-,16-,17+,18-/m0/s1
InChIKeyUVHIMQQRSKLPHK-FUJDEKNSSA-N
XLogP3.17
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (4S)-4-[(1R,2S)-2-fluoro-1-hydroxy-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-benzyl-3-[(2S)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]decanoyl]-1,3-oxazolidin-2-one
CID 46229557
tert-butyl (4R)-4-[(1R,2S)-2-fluoro-1-hydroxy-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 122223738
N-Boc (2R,3R,4S)-3-fluoro-4-hydroxypyrrolidine-2-carboxylic acid benzyl ester
CID 134358842
N-Boc (2R,3R,4R)-3-fluoro-4-hydroxypyrrolidine-2-carboxylic acid benzyl ester
CID 139427142
Benzyl (2R,3S,4R)-1-Boc-3-fluoro-4-hydroxypyrrolidine-2-carboxylate
CID 139427144
tert-butyl (4R)-4-[(1R,2S)-2-fluoro-1-hydroxy-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-3-oxopropyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate
CID 122207297
(4S,5R)-3-[(2S)-2-fluorohexanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 135055248
benzyl (4R)-4-(3-ethoxy-2,2-difluoro-1-hydroxy-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 177853108
2-benzyl 1-tert-butyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 10925282
(R)-tert-butyl 4-((1R,2R)-3-((R)-4-benzyl-2-oxooxazolidin-3-yl)-1-hydroxy-2-methyl-3-oxopropyl)-2,2-dimethyloxazolidine-3-carboxylate
CID 11953594
2-O-benzyl 1-O-tert-butyl (2S,3S)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 15547567
tert-Butyl (4R,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-phenyloxazolidine-3-carboxylate
CID 58420330

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(1R,2S)-2-fluoro-1-hydroxy-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(1R,2S)-2-fluoro-1-hydroxy-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 135062076) is tert-butyl (4S)-4-[(1R,2S)-2-fluoro-1-hydroxy-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(1R,2S)-2-fluoro-1-hydroxy-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(1R,2S)-2-fluoro-1-hydroxy-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is C[C@H]1[C@@H](c2ccccc2)OC(=O)N1C(=O)[C@@H](F)[C@H](O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(1R,2S)-2-fluoro-1-hydroxy-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is UVHIMQQRSKLPHK-FUJDEKNSSA-N. The full InChI is InChI=1S/C23H31FN2O7/c1-13-18(14-10-8-7-9-11-14)32-20(29)25(13)19(28)16(24)17(27)15-12-31-23(5,6)26(15)21(30)33-22(2,3)4/h7-11,13,15-18,27H,12H2,1-6H3/t13-,15-,16-,17+,18-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(1R,2S)-2-fluoro-1-hydroxy-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(1R,2S)-2-fluoro-1-hydroxy-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 466.51 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(1R,2S)-2-fluoro-1-hydroxy-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 135062076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).