(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-5-[[(2S)-oxiran-2-yl]methyl]-1,3-oxazolidine-3-carboxylic acid

C16H19F2NO4 — CID 87734223

IUPAC(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-5-[[(2S)-oxiran-2-yl]methyl]-1,3-oxazolidine-3-carboxylic acid
SMILESCC1(C)O[C@@H](C[C@H]2CO2)[C@H](Cc2cc(F)cc(F)c2)N1C(=O)O
InChIInChI=1S/C16H19F2NO4/c1-16(2)19(15(20)21)13(14(23-16)7-12-8-22-12)5-9-3-10(17)6-11(18)4-9/h3-4,6,12-14H,5,7-8H2,1-2H3,(H,20,21)/t12-,13-,14-/m0/s1
InChIKeyGXZURTAAJRDDPH-IHRRRGAJSA-N
MW327.33 g/mol
LogP2.78
Rot. Bonds4

About (4S,5S)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-5-[[(2S)-oxiran-2-yl]methyl]-1,3-oxazolidine-3-carboxylic acid

(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-5-[[(2S)-oxiran-2-yl]methyl]-1,3-oxazolidine-3-carboxylic acid (PubChem CID 87734223) has the molecular formula C16H19F2NO4 and a molecular weight of 327.33 g/mol. Its IUPAC name is (4S,5S)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-5-[[(2S)-oxiran-2-yl]methyl]-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-5-[[(2S)-oxiran-2-yl]methyl]-1,3-oxazolidine-3-carboxylic acid
PubChem CID87734223
Molecular FormulaC16H19F2NO4
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Name(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-5-[[(2S)-oxiran-2-yl]methyl]-1,3-oxazolidine-3-carboxylic acid
SMILESCC1(C)O[C@@H](C[C@H]2CO2)[C@H](Cc2cc(F)cc(F)c2)N1C(=O)O
InChIInChI=1S/C16H19F2NO4/c1-16(2)19(15(20)21)13(14(23-16)7-12-8-22-12)5-9-3-10(17)6-11(18)4-9/h3-4,6,12-14H,5,7-8H2,1-2H3,(H,20,21)/t12-,13-,14-/m0/s1
InChIKeyGXZURTAAJRDDPH-IHRRRGAJSA-N
XLogP2.78
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-5-[[(2S)-oxiran-2-yl]methyl]-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of (4S,5S)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-5-[[(2S)-oxiran-2-yl]methyl]-1,3-oxazolidine-3-carboxylic acid (CID 87734223) is (4S,5S)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-5-[[(2S)-oxiran-2-yl]methyl]-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for (4S,5S)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-5-[[(2S)-oxiran-2-yl]methyl]-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for (4S,5S)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-5-[[(2S)-oxiran-2-yl]methyl]-1,3-oxazolidine-3-carboxylic acid is CC1(C)O[C@@H](C[C@H]2CO2)[C@H](Cc2cc(F)cc(F)c2)N1C(=O)O.
What is the InChIKey of (4S,5S)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-5-[[(2S)-oxiran-2-yl]methyl]-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is GXZURTAAJRDDPH-IHRRRGAJSA-N. The full InChI is InChI=1S/C16H19F2NO4/c1-16(2)19(15(20)21)13(14(23-16)7-12-8-22-12)5-9-3-10(17)6-11(18)4-9/h3-4,6,12-14H,5,7-8H2,1-2H3,(H,20,21)/t12-,13-,14-/m0/s1.
What are the key properties of (4S,5S)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-5-[[(2S)-oxiran-2-yl]methyl]-1,3-oxazolidine-3-carboxylic acid?
(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-5-[[(2S)-oxiran-2-yl]methyl]-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 327.33 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-5-[[(2S)-oxiran-2-yl]methyl]-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 87734223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).