(4S,5R)-4-(2,4-difluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid

C17H21F2NO5 — CID 15276496

IUPAC(4S,5R)-4-(2,4-difluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@@H](c2ccc(F)cc2F)[C@H](C(=O)O)OC1(C)C
InChIInChI=1S/C17H21F2NO5/c1-16(2,3)25-15(23)20-12(10-7-6-9(18)8-11(10)19)13(14(21)22)24-17(20,4)5/h6-8,12-13H,1-5H3,(H,21,22)/t12-,13+/m0/s1
InChIKeySWQLBKALUGZNOE-QWHCGFSZSA-N
MW357.35 g/mol
LogP3.46
Rot. Bonds2

About (4S,5R)-4-(2,4-difluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid

(4S,5R)-4-(2,4-difluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid (PubChem CID 15276496) has the molecular formula C17H21F2NO5 and a molecular weight of 357.35 g/mol. Its IUPAC name is (4S,5R)-4-(2,4-difluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid.

Molecular Properties

Compound Name(4S,5R)-4-(2,4-difluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid
PubChem CID15276496
Molecular FormulaC17H21F2NO5
Molecular Weight357.35 g/mol
Exact Mass357.14
IUPAC Name(4S,5R)-4-(2,4-difluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@@H](c2ccc(F)cc2F)[C@H](C(=O)O)OC1(C)C
InChIInChI=1S/C17H21F2NO5/c1-16(2,3)25-15(23)20-12(10-7-6-9(18)8-11(10)19)13(14(21)22)24-17(20,4)5/h6-8,12-13H,1-5H3,(H,21,22)/t12-,13+/m0/s1
InChIKeySWQLBKALUGZNOE-QWHCGFSZSA-N
XLogP3.46
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(2,4-difluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid?
The IUPAC name of (4S,5R)-4-(2,4-difluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid (CID 15276496) is (4S,5R)-4-(2,4-difluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid.
What is the SMILES notation for (4S,5R)-4-(2,4-difluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid?
The canonical SMILES for (4S,5R)-4-(2,4-difluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid is CC(C)(C)OC(=O)N1[C@@H](c2ccc(F)cc2F)[C@H](C(=O)O)OC1(C)C.
What is the InChIKey of (4S,5R)-4-(2,4-difluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid?
The InChIKey is SWQLBKALUGZNOE-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H21F2NO5/c1-16(2,3)25-15(23)20-12(10-7-6-9(18)8-11(10)19)13(14(21)22)24-17(20,4)5/h6-8,12-13H,1-5H3,(H,21,22)/t12-,13+/m0/s1.
What are the key properties of (4S,5R)-4-(2,4-difluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid?
(4S,5R)-4-(2,4-difluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid has a molecular weight of 357.35 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-(2,4-difluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid is sourced from PubChem (CID 15276496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).