(5R)-3-[3-tert-butyl-4-fluoro-2-(2-hydroxyethoxyimino)-1,3-benzoxazol-6-yl]-2-oxo-1,3-oxazolidine-5-carboxamide

C17H21FN4O6 — CID 91036990

IUPAC(5R)-3-[3-tert-butyl-4-fluoro-2-(2-hydroxyethoxyimino)-1,3-benzoxazol-6-yl]-2-oxo-1,3-oxazolidine-5-carboxamide
SMILESCC(C)(C)n1c(=NOCCO)oc2cc(N3C[C@H](C(N)=O)OC3=O)cc(F)c21
InChIInChI=1S/C17H21FN4O6/c1-17(2,3)22-13-10(18)6-9(21-8-12(14(19)24)28-16(21)25)7-11(13)27-15(22)20-26-5-4-23/h6-7,12,23H,4-5,8H2,1-3H3,(H2,19,24)/t12-/m1/s1
InChIKeyJOTSINVDEFZDNQ-GFCCVEGCSA-N
MW396.38 g/mol
LogP0.76
Rot. Bonds5

About (5R)-3-[3-tert-butyl-4-fluoro-2-(2-hydroxyethoxyimino)-1,3-benzoxazol-6-yl]-2-oxo-1,3-oxazolidine-5-carboxamide

(5R)-3-[3-tert-butyl-4-fluoro-2-(2-hydroxyethoxyimino)-1,3-benzoxazol-6-yl]-2-oxo-1,3-oxazolidine-5-carboxamide (PubChem CID 91036990) has the molecular formula C17H21FN4O6 and a molecular weight of 396.38 g/mol. Its IUPAC name is (5R)-3-[3-tert-butyl-4-fluoro-2-(2-hydroxyethoxyimino)-1,3-benzoxazol-6-yl]-2-oxo-1,3-oxazolidine-5-carboxamide.

Molecular Properties

Compound Name(5R)-3-[3-tert-butyl-4-fluoro-2-(2-hydroxyethoxyimino)-1,3-benzoxazol-6-yl]-2-oxo-1,3-oxazolidine-5-carboxamide
PubChem CID91036990
Molecular FormulaC17H21FN4O6
Molecular Weight396.38 g/mol
Exact Mass396.14
IUPAC Name(5R)-3-[3-tert-butyl-4-fluoro-2-(2-hydroxyethoxyimino)-1,3-benzoxazol-6-yl]-2-oxo-1,3-oxazolidine-5-carboxamide
SMILESCC(C)(C)n1c(=NOCCO)oc2cc(N3C[C@H](C(N)=O)OC3=O)cc(F)c21
InChIInChI=1S/C17H21FN4O6/c1-17(2,3)22-13-10(18)6-9(21-8-12(14(19)24)28-16(21)25)7-11(13)27-15(22)20-26-5-4-23/h6-7,12,23H,4-5,8H2,1-3H3,(H2,19,24)/t12-/m1/s1
InChIKeyJOTSINVDEFZDNQ-GFCCVEGCSA-N
XLogP0.76
TPSA132.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5R)-3-[(2E)-4-fluoro-2-methoxyimino-3-(2,2,2-trifluoroethyl)-1,3-benzoxazol-6-yl]-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide
CID 87470609
(5R)-3-(4-fluoro-3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-oxo-1,3-oxazolidine-5-carboxamide
CID 10215035
tert-butyl 3-[4-(5-carbamoyl-2-oxo-1,3-oxazolidin-3-yl)-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 22505086
(5R)-3-(7-fluoro-1-methyl-2-oxo-3H-indol-5-yl)-2-oxo-1,3-oxazolidine-5-carboxamide
CID 11536643
(5R)-2-oxo-3-(1,6,6-trifluoro-8-oxo-9,10-dihydropyrido[2,1-c][1,4]benzoxazin-3-yl)-1,3-oxazolidine-5-carboxamide
CID 58746273
3-[4-(1,1-dioxo-1,4-thiazepan-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidine-5-carboxamide
CID 11625257
(5R)-3-[4-[(1R,5S)-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidine-5-carboxamide
CID 58978127
(5R)-2-oxo-3-(1,6,6-trifluoro-8-oxopyrido[2,1-c][1,4]benzoxazin-3-yl)-1,3-oxazolidine-5-carboxamide
CID 58746313
(5R)-3-(4-tert-butyl-3-oxo-1,4-benzoxazin-7-yl)-2-oxo-1,3-oxazolidine-5-carboxamide
CID 58746383
3-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide
CID 69022376
(5R)-3-[3-fluoro-4-(4-hydroxycyclohexyl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide;(5R)-3-[3-fluoro-4-(4-oxocyclohexyl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide
CID 159385932
3-[3,5-difluoro-4-(thiazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide
CID 69475435

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[3-tert-butyl-4-fluoro-2-(2-hydroxyethoxyimino)-1,3-benzoxazol-6-yl]-2-oxo-1,3-oxazolidine-5-carboxamide?
The IUPAC name of (5R)-3-[3-tert-butyl-4-fluoro-2-(2-hydroxyethoxyimino)-1,3-benzoxazol-6-yl]-2-oxo-1,3-oxazolidine-5-carboxamide (CID 91036990) is (5R)-3-[3-tert-butyl-4-fluoro-2-(2-hydroxyethoxyimino)-1,3-benzoxazol-6-yl]-2-oxo-1,3-oxazolidine-5-carboxamide.
What is the SMILES notation for (5R)-3-[3-tert-butyl-4-fluoro-2-(2-hydroxyethoxyimino)-1,3-benzoxazol-6-yl]-2-oxo-1,3-oxazolidine-5-carboxamide?
The canonical SMILES for (5R)-3-[3-tert-butyl-4-fluoro-2-(2-hydroxyethoxyimino)-1,3-benzoxazol-6-yl]-2-oxo-1,3-oxazolidine-5-carboxamide is CC(C)(C)n1c(=NOCCO)oc2cc(N3C[C@H](C(N)=O)OC3=O)cc(F)c21.
What is the InChIKey of (5R)-3-[3-tert-butyl-4-fluoro-2-(2-hydroxyethoxyimino)-1,3-benzoxazol-6-yl]-2-oxo-1,3-oxazolidine-5-carboxamide?
The InChIKey is JOTSINVDEFZDNQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H21FN4O6/c1-17(2,3)22-13-10(18)6-9(21-8-12(14(19)24)28-16(21)25)7-11(13)27-15(22)20-26-5-4-23/h6-7,12,23H,4-5,8H2,1-3H3,(H2,19,24)/t12-/m1/s1.
What are the key properties of (5R)-3-[3-tert-butyl-4-fluoro-2-(2-hydroxyethoxyimino)-1,3-benzoxazol-6-yl]-2-oxo-1,3-oxazolidine-5-carboxamide?
(5R)-3-[3-tert-butyl-4-fluoro-2-(2-hydroxyethoxyimino)-1,3-benzoxazol-6-yl]-2-oxo-1,3-oxazolidine-5-carboxamide has a molecular weight of 396.38 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[3-tert-butyl-4-fluoro-2-(2-hydroxyethoxyimino)-1,3-benzoxazol-6-yl]-2-oxo-1,3-oxazolidine-5-carboxamide is sourced from PubChem (CID 91036990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).