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

C17H22FNO5 — CID 15276497

IUPAC(4S,5R)-4-(3-fluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@@H](c2cccc(F)c2)[C@H](C(=O)O)OC1(C)C
InChIInChI=1S/C17H22FNO5/c1-16(2,3)24-15(22)19-12(10-7-6-8-11(18)9-10)13(14(20)21)23-17(19,4)5/h6-9,12-13H,1-5H3,(H,20,21)/t12-,13+/m0/s1
InChIKeyALNFCXRMMITFQJ-QWHCGFSZSA-N
MW339.36 g/mol
LogP3.32
Rot. Bonds2

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

(4S,5R)-4-(3-fluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid (PubChem CID 15276497) has the molecular formula C17H22FNO5 and a molecular weight of 339.36 g/mol. Its IUPAC name is (4S,5R)-4-(3-fluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid.

Molecular Properties

Compound Name(4S,5R)-4-(3-fluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid
PubChem CID15276497
Molecular FormulaC17H22FNO5
Molecular Weight339.36 g/mol
Exact Mass339.15
IUPAC Name(4S,5R)-4-(3-fluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@@H](c2cccc(F)c2)[C@H](C(=O)O)OC1(C)C
InChIInChI=1S/C17H22FNO5/c1-16(2,3)24-15(22)19-12(10-7-6-8-11(18)9-10)13(14(20)21)23-17(19,4)5/h6-9,12-13H,1-5H3,(H,20,21)/t12-,13+/m0/s1
InChIKeyALNFCXRMMITFQJ-QWHCGFSZSA-N
XLogP3.32
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(3-fluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid?
The IUPAC name of (4S,5R)-4-(3-fluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid (CID 15276497) is (4S,5R)-4-(3-fluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid.
What is the SMILES notation for (4S,5R)-4-(3-fluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid?
The canonical SMILES for (4S,5R)-4-(3-fluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid is CC(C)(C)OC(=O)N1[C@@H](c2cccc(F)c2)[C@H](C(=O)O)OC1(C)C.
What is the InChIKey of (4S,5R)-4-(3-fluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid?
The InChIKey is ALNFCXRMMITFQJ-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H22FNO5/c1-16(2,3)24-15(22)19-12(10-7-6-8-11(18)9-10)13(14(20)21)23-17(19,4)5/h6-9,12-13H,1-5H3,(H,20,21)/t12-,13+/m0/s1.
What are the key properties of (4S,5R)-4-(3-fluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid?
(4S,5R)-4-(3-fluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid has a molecular weight of 339.36 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-(3-fluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid is sourced from PubChem (CID 15276497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).