tert-butyl N-[(7R,8R)-8-(2,5-difluorophenyl)-9-oxa-1,4-dithiaspiro[4.5]decan-7-yl]carbamate

C18H23F2NO3S2 — CID 132534742

IUPACtert-butyl N-[(7R,8R)-8-(2,5-difluorophenyl)-9-oxa-1,4-dithiaspiro[4.5]decan-7-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC2(CO[C@@H]1c1cc(F)ccc1F)SCCS2
InChIInChI=1S/C18H23F2NO3S2/c1-17(2,3)24-16(22)21-14-9-18(25-6-7-26-18)10-23-15(14)12-8-11(19)4-5-13(12)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3,(H,21,22)/t14-,15-/m1/s1
InChIKeyOXCXSLBQSIULDS-HUUCEWRRSA-N
MW403.52 g/mol
LogP4.50
Rot. Bonds2

About tert-butyl N-[(7R,8R)-8-(2,5-difluorophenyl)-9-oxa-1,4-dithiaspiro[4.5]decan-7-yl]carbamate

tert-butyl N-[(7R,8R)-8-(2,5-difluorophenyl)-9-oxa-1,4-dithiaspiro[4.5]decan-7-yl]carbamate (PubChem CID 132534742) has the molecular formula C18H23F2NO3S2 and a molecular weight of 403.52 g/mol. Its IUPAC name is tert-butyl N-[(7R,8R)-8-(2,5-difluorophenyl)-9-oxa-1,4-dithiaspiro[4.5]decan-7-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(7R,8R)-8-(2,5-difluorophenyl)-9-oxa-1,4-dithiaspiro[4.5]decan-7-yl]carbamate
PubChem CID132534742
Molecular FormulaC18H23F2NO3S2
Molecular Weight403.52 g/mol
Exact Mass403.11
IUPAC Nametert-butyl N-[(7R,8R)-8-(2,5-difluorophenyl)-9-oxa-1,4-dithiaspiro[4.5]decan-7-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC2(CO[C@@H]1c1cc(F)ccc1F)SCCS2
InChIInChI=1S/C18H23F2NO3S2/c1-17(2,3)24-16(22)21-14-9-18(25-6-7-26-18)10-23-15(14)12-8-11(19)4-5-13(12)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3,(H,21,22)/t14-,15-/m1/s1
InChIKeyOXCXSLBQSIULDS-HUUCEWRRSA-N
XLogP4.50
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(7R,8R)-8-(2,5-difluorophenyl)-9-oxa-1,4-dithiaspiro[4.5]decan-7-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2S,3S)-2-(2,5-difluorophenyl)-5-hydroxyoxan-3-yl]carbamate
CID 140670892
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
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-[(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-[(3S)-5-oxo-2-(2,4,5-trifluorophenyl)oxan-3-yl]carbamate
CID 59215138
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
tert-butyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate
CID 63790273
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-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)carbamate
CID 144863293
tert-butyl N-[(3S)-2-(2,5-difluorophenyl)-5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidin-1-yl]oxan-3-yl]carbamate
CID 175619297

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(7R,8R)-8-(2,5-difluorophenyl)-9-oxa-1,4-dithiaspiro[4.5]decan-7-yl]carbamate?
The IUPAC name of tert-butyl N-[(7R,8R)-8-(2,5-difluorophenyl)-9-oxa-1,4-dithiaspiro[4.5]decan-7-yl]carbamate (CID 132534742) is tert-butyl N-[(7R,8R)-8-(2,5-difluorophenyl)-9-oxa-1,4-dithiaspiro[4.5]decan-7-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(7R,8R)-8-(2,5-difluorophenyl)-9-oxa-1,4-dithiaspiro[4.5]decan-7-yl]carbamate?
The canonical SMILES for tert-butyl N-[(7R,8R)-8-(2,5-difluorophenyl)-9-oxa-1,4-dithiaspiro[4.5]decan-7-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CC2(CO[C@@H]1c1cc(F)ccc1F)SCCS2.
What is the InChIKey of tert-butyl N-[(7R,8R)-8-(2,5-difluorophenyl)-9-oxa-1,4-dithiaspiro[4.5]decan-7-yl]carbamate?
The InChIKey is OXCXSLBQSIULDS-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H23F2NO3S2/c1-17(2,3)24-16(22)21-14-9-18(25-6-7-26-18)10-23-15(14)12-8-11(19)4-5-13(12)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3,(H,21,22)/t14-,15-/m1/s1.
What are the key properties of tert-butyl N-[(7R,8R)-8-(2,5-difluorophenyl)-9-oxa-1,4-dithiaspiro[4.5]decan-7-yl]carbamate?
tert-butyl N-[(7R,8R)-8-(2,5-difluorophenyl)-9-oxa-1,4-dithiaspiro[4.5]decan-7-yl]carbamate has a molecular weight of 403.52 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(7R,8R)-8-(2,5-difluorophenyl)-9-oxa-1,4-dithiaspiro[4.5]decan-7-yl]carbamate is sourced from PubChem (CID 132534742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).