tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-hydroxyoxan-3-yl]carbamate;tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-oxooxan-3-yl]carbamate

C32H40F4N2O8 — CID 157302246

IUPACtert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-hydroxyoxan-3-yl]carbamate;tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-oxooxan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC(=O)CO[C@@H]1c1cc(F)ccc1F.CC(C)(C)OC(=O)N[C@H]1CC(O)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C16H21F2NO4.C16H19F2NO4/c2*1-16(2,3)23-15(21)19-13-7-10(20)8-22-14(13)11-6-9(17)4-5-12(11)18/h4-6,10,13-14,20H,7-8H2,1-3H3,(H,19,21);4-6,13-14H,7-8H2,1-3H3,(H,19,21)/t10?,13-,14+;13-,14+/m00/s1
InChIKeyBCAQGBHHYQULEP-KABQMDGXSA-N
MW656.67 g/mol
LogP5.57
Rot. Bonds4

About tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-hydroxyoxan-3-yl]carbamate;tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-oxooxan-3-yl]carbamate

tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-hydroxyoxan-3-yl]carbamate;tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-oxooxan-3-yl]carbamate (PubChem CID 157302246) has the molecular formula C32H40F4N2O8 and a molecular weight of 656.67 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-hydroxyoxan-3-yl]carbamate;tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-oxooxan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-hydroxyoxan-3-yl]carbamate;tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-oxooxan-3-yl]carbamate
PubChem CID157302246
Molecular FormulaC32H40F4N2O8
Molecular Weight656.67 g/mol
Exact Mass656.27
IUPAC Nametert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-hydroxyoxan-3-yl]carbamate;tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-oxooxan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC(=O)CO[C@@H]1c1cc(F)ccc1F.CC(C)(C)OC(=O)N[C@H]1CC(O)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C16H21F2NO4.C16H19F2NO4/c2*1-16(2,3)23-15(21)19-13-7-10(20)8-22-14(13)11-6-9(17)4-5-12(11)18/h4-6,10,13-14,20H,7-8H2,1-3H3,(H,19,21);4-6,13-14H,7-8H2,1-3H3,(H,19,21)/t10?,13-,14+;13-,14+/m00/s1
InChIKeyBCAQGBHHYQULEP-KABQMDGXSA-N
XLogP5.57
TPSA132.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.67
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-hydroxyoxan-3-yl]carbamate;tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-oxooxan-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S,3S)-2-(2,5-difluorophenyl)-5-hydroxyoxan-3-yl]carbamate
CID 140670892
tert-butyl N-[(3S)-5-oxo-2-(2,4,5-trifluorophenyl)oxan-3-yl]carbamate
CID 59215138
tert-butyl N-[(2R,3S)-5-(butylamino)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate;methane
CID 158219860
tert-butyl N-[(2R,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-yl]carbamate
CID 144500083
tert-butyl N-[(7R,8R)-8-(2,5-difluorophenyl)-9-oxa-1,4-dithiaspiro[4.5]decan-7-yl]carbamate
CID 132534742
tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate
CID 118613995
tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-ethoxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate
CID 118614427
tert-butyl N-[(2R)-2-(2,5-difluorophenyl)-5-(3-ethyl-2-methylsulfanyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate
CID 144979208
bis(tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidin-1-yl]oxan-3-yl]carbamate);bis(tert-butyl N-[(2R,3S,5S)-2-(2,5-difluorophenyl)-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidin-1-yl]oxan-3-yl]carbamate)
CID 167708986
tert-butyl N-[(2R,5R)-5-(2-cyclopropyl-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate
CID 118614496
tert-butyl N-[(2R)-5-[3-(difluoromethyl)-2-[(Z)-N'-(methylamino)carbamimidoyl]-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-yl]carbamate
CID 144979175
methyl 6-[(3R,5S,6R)-6-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate
CID 141471864

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-hydroxyoxan-3-yl]carbamate;tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-oxooxan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-hydroxyoxan-3-yl]carbamate;tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-oxooxan-3-yl]carbamate (CID 157302246) is tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-hydroxyoxan-3-yl]carbamate;tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-oxooxan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-hydroxyoxan-3-yl]carbamate;tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-oxooxan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-hydroxyoxan-3-yl]carbamate;tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-oxooxan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CC(=O)CO[C@@H]1c1cc(F)ccc1F.CC(C)(C)OC(=O)N[C@H]1CC(O)CO[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-hydroxyoxan-3-yl]carbamate;tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-oxooxan-3-yl]carbamate?
The InChIKey is BCAQGBHHYQULEP-KABQMDGXSA-N. The full InChI is InChI=1S/C16H21F2NO4.C16H19F2NO4/c2*1-16(2,3)23-15(21)19-13-7-10(20)8-22-14(13)11-6-9(17)4-5-12(11)18/h4-6,10,13-14,20H,7-8H2,1-3H3,(H,19,21);4-6,13-14H,7-8H2,1-3H3,(H,19,21)/t10?,13-,14+;13-,14+/m00/s1.
What are the key properties of tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-hydroxyoxan-3-yl]carbamate;tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-oxooxan-3-yl]carbamate?
tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-hydroxyoxan-3-yl]carbamate;tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-oxooxan-3-yl]carbamate has a molecular weight of 656.67 g/mol, XLogP of 5.57, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-hydroxyoxan-3-yl]carbamate;tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-oxooxan-3-yl]carbamate is sourced from PubChem (CID 157302246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).