(2R)-2-[(4S,5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidin-5-yl]-2-fluoroacetic acid

C16H28FNO5 — CID 139048186

IUPAC(2R)-2-[(4S,5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidin-5-yl]-2-fluoroacetic acid
SMILESCC(C)C[C@H]1[C@H]([C@@H](F)C(=O)O)OC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H28FNO5/c1-9(2)8-10-12(11(17)13(19)20)22-16(6,7)18(10)14(21)23-15(3,4)5/h9-12H,8H2,1-7H3,(H,19,20)/t10-,11+,12+/m0/s1
InChIKeyWLGLZJGAIVEYLP-QJPTWQEYSA-N
MW333.40 g/mol
LogP3.20
Rot. Bonds4

About (2R)-2-[(4S,5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidin-5-yl]-2-fluoroacetic acid

(2R)-2-[(4S,5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidin-5-yl]-2-fluoroacetic acid (PubChem CID 139048186) has the molecular formula C16H28FNO5 and a molecular weight of 333.40 g/mol. Its IUPAC name is (2R)-2-[(4S,5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidin-5-yl]-2-fluoroacetic acid.

Molecular Properties

Compound Name(2R)-2-[(4S,5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidin-5-yl]-2-fluoroacetic acid
PubChem CID139048186
Molecular FormulaC16H28FNO5
Molecular Weight333.40 g/mol
Exact Mass333.20
IUPAC Name(2R)-2-[(4S,5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidin-5-yl]-2-fluoroacetic acid
SMILESCC(C)C[C@H]1[C@H]([C@@H](F)C(=O)O)OC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H28FNO5/c1-9(2)8-10-12(11(17)13(19)20)22-16(6,7)18(10)14(21)23-15(3,4)5/h9-12H,8H2,1-7H3,(H,19,20)/t10-,11+,12+/m0/s1
InChIKeyWLGLZJGAIVEYLP-QJPTWQEYSA-N
XLogP3.20
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[(4S,5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidin-5-yl]-2-fluoroacetic acid with MolForge

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Related Compounds

(2R,3R)-3-((2S)-1-(tert-Butoxycarbonyl)pyrrolidin-2-yl)-3-methoxy-2-methylpropanoic acid
CID 11033491
tert-Butyl (S)-2-((1R,2R)-1,3-dimethoxy-2-methyl-3-oxopropyl)pyrrolidine-1-carboxylate
CID 90790440
diethyl 2-[1-[(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl]propanedioate
CID 166440740
(2R,3R)-3-((S)-1-(tert-Butoxycarbonyl)pyrrolidin-2-yl)-3-hydroxy-2-methylpropanoic acid
CID 10659844
N-Boc-dolaproine-methyl
CID 11346731
3-methoxy-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
CID 132187589
tert-butyl (4R)-4-[(1R,2R)-3-ethoxy-2-fluoro-1-hydroxy-2-methyl-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 90176449
(2R,3R)-3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid
CID 122494673
(2R,3R)-3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-hydroxy-2-methylpropanoic acid
CID 122494704
3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid
CID 122494705
(2R,3R)-3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-hydroxy-2-methylbutanoic acid
CID 132187486
3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-hydroxy-2-methylpropanoic acid
CID 132187514

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4S,5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidin-5-yl]-2-fluoroacetic acid?
The IUPAC name of (2R)-2-[(4S,5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidin-5-yl]-2-fluoroacetic acid (CID 139048186) is (2R)-2-[(4S,5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidin-5-yl]-2-fluoroacetic acid.
What is the SMILES notation for (2R)-2-[(4S,5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidin-5-yl]-2-fluoroacetic acid?
The canonical SMILES for (2R)-2-[(4S,5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidin-5-yl]-2-fluoroacetic acid is CC(C)C[C@H]1[C@H]([C@@H](F)C(=O)O)OC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of (2R)-2-[(4S,5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidin-5-yl]-2-fluoroacetic acid?
The InChIKey is WLGLZJGAIVEYLP-QJPTWQEYSA-N. The full InChI is InChI=1S/C16H28FNO5/c1-9(2)8-10-12(11(17)13(19)20)22-16(6,7)18(10)14(21)23-15(3,4)5/h9-12H,8H2,1-7H3,(H,19,20)/t10-,11+,12+/m0/s1.
What are the key properties of (2R)-2-[(4S,5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidin-5-yl]-2-fluoroacetic acid?
(2R)-2-[(4S,5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidin-5-yl]-2-fluoroacetic acid has a molecular weight of 333.40 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4S,5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidin-5-yl]-2-fluoroacetic acid is sourced from PubChem (CID 139048186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).