tert-butyl N-[(2R,3S)-5-(butylamino)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate;methane

C21H34F2N2O3 — CID 158219860

IUPACtert-butyl N-[(2R,3S)-5-(butylamino)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate;methane
SMILESC.CCCCNC1CO[C@H](c2cc(F)ccc2F)[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H30F2N2O3.CH4/c1-5-6-9-23-14-11-17(24-19(25)27-20(2,3)4)18(26-12-14)15-10-13(21)7-8-16(15)22;/h7-8,10,14,17-18,23H,5-6,9,11-12H2,1-4H3,(H,24,25);1H4/t14?,17-,18+;/m0./s1
InChIKeyGDCQGYMVNXTMEU-HRZYPINMSA-N
MW400.51 g/mol
LogP4.71
Rot. Bonds6

About tert-butyl N-[(2R,3S)-5-(butylamino)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate;methane

tert-butyl N-[(2R,3S)-5-(butylamino)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate;methane (PubChem CID 158219860) has the molecular formula C21H34F2N2O3 and a molecular weight of 400.51 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-5-(butylamino)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate;methane.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S)-5-(butylamino)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate;methane
PubChem CID158219860
Molecular FormulaC21H34F2N2O3
Molecular Weight400.51 g/mol
Exact Mass400.25
IUPAC Nametert-butyl N-[(2R,3S)-5-(butylamino)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate;methane
SMILESC.CCCCNC1CO[C@H](c2cc(F)ccc2F)[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H30F2N2O3.CH4/c1-5-6-9-23-14-11-17(24-19(25)27-20(2,3)4)18(26-12-14)15-10-13(21)7-8-16(15)22;/h7-8,10,14,17-18,23H,5-6,9,11-12H2,1-4H3,(H,24,25);1H4/t14?,17-,18+;/m0./s1
InChIKeyGDCQGYMVNXTMEU-HRZYPINMSA-N
XLogP4.71
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-[(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,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
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,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,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate
CID 118613995
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
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
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
tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[(3S)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidin-1-yl]oxan-3-yl]carbamate
CID 164848916

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-5-(butylamino)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate;methane?
The IUPAC name of tert-butyl N-[(2R,3S)-5-(butylamino)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate;methane (CID 158219860) is tert-butyl N-[(2R,3S)-5-(butylamino)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate;methane.
What is the SMILES notation for tert-butyl N-[(2R,3S)-5-(butylamino)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate;methane?
The canonical SMILES for tert-butyl N-[(2R,3S)-5-(butylamino)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate;methane is C.CCCCNC1CO[C@H](c2cc(F)ccc2F)[C@@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(2R,3S)-5-(butylamino)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate;methane?
The InChIKey is GDCQGYMVNXTMEU-HRZYPINMSA-N. The full InChI is InChI=1S/C20H30F2N2O3.CH4/c1-5-6-9-23-14-11-17(24-19(25)27-20(2,3)4)18(26-12-14)15-10-13(21)7-8-16(15)22;/h7-8,10,14,17-18,23H,5-6,9,11-12H2,1-4H3,(H,24,25);1H4/t14?,17-,18+;/m0./s1.
What are the key properties of tert-butyl N-[(2R,3S)-5-(butylamino)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate;methane?
tert-butyl N-[(2R,3S)-5-(butylamino)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate;methane has a molecular weight of 400.51 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S)-5-(butylamino)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate;methane is sourced from PubChem (CID 158219860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).