tert-butyl N-[(1S,2R)-3,3-difluoro-1-(furan-2-yl)-2-hydroxypropyl]carbamate

C12H17F2NO4 — CID 23236676

IUPACtert-butyl N-[(1S,2R)-3,3-difluoro-1-(furan-2-yl)-2-hydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](c1ccco1)[C@@H](O)C(F)F
InChIInChI=1S/C12H17F2NO4/c1-12(2,3)19-11(17)15-8(9(16)10(13)14)7-5-4-6-18-7/h4-6,8-10,16H,1-3H3,(H,15,17)/t8-,9-/m1/s1
InChIKeyVFZIETBXVRPJIK-RKDXNWHRSA-N
MW277.27 g/mol
LogP2.47
Rot. Bonds4

About tert-butyl N-[(1S,2R)-3,3-difluoro-1-(furan-2-yl)-2-hydroxypropyl]carbamate

tert-butyl N-[(1S,2R)-3,3-difluoro-1-(furan-2-yl)-2-hydroxypropyl]carbamate (PubChem CID 23236676) has the molecular formula C12H17F2NO4 and a molecular weight of 277.27 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-3,3-difluoro-1-(furan-2-yl)-2-hydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-3,3-difluoro-1-(furan-2-yl)-2-hydroxypropyl]carbamate
PubChem CID23236676
Molecular FormulaC12H17F2NO4
Molecular Weight277.27 g/mol
Exact Mass277.11
IUPAC Nametert-butyl N-[(1S,2R)-3,3-difluoro-1-(furan-2-yl)-2-hydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](c1ccco1)[C@@H](O)C(F)F
InChIInChI=1S/C12H17F2NO4/c1-12(2,3)19-11(17)15-8(9(16)10(13)14)7-5-4-6-18-7/h4-6,8-10,16H,1-3H3,(H,15,17)/t8-,9-/m1/s1
InChIKeyVFZIETBXVRPJIK-RKDXNWHRSA-N
XLogP2.47
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(1R,2R)-1-(furan-2-yl)-1-hydroxypropan-2-yl]carbamate
CID 170565124
tert-butyl N-[1-(furan-2-yl)-2-oxoethyl]carbamate
CID 130003969
dimethyl 2-fluoro-2-[(S)-furan-2-yl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate
CID 154713410
tert-butyl N-[(1S)-1-(furan-2-yl)-3-hydroxypropyl]carbamate
CID 50941092
tert-butyl N-[(1R,2R)-1-(furan-2-yl)-2-(methoxymethoxy)but-3-enyl]carbamate
CID 101373628
tert-butyl (2S,3S)-2-(fluoren-9-ylideneamino)-3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102575578
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
tert-butyl N-[(1R)-1-(4-aminophenyl)-2,2-difluoroethyl]carbamate
CID 175666923
tert-butyl N-[5-(4-tert-butylphenyl)-1-(furan-2-yl)-2-methyl-3-oxopentyl]carbamate
CID 10309904
tert-butyl (2R,3S)-3-(furan-2-yl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitropropanoate
CID 102521028
tert-butyl N-[(R)-furan-2-yl-[(2R)-2-methyl-3-oxo-1H-inden-2-yl]methyl]carbamate
CID 132574724
tert-butyl N-[furan-2-yl-[(3R)-pyrrolidin-3-yl]methyl]carbamate
CID 20741396

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-3,3-difluoro-1-(furan-2-yl)-2-hydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R)-3,3-difluoro-1-(furan-2-yl)-2-hydroxypropyl]carbamate (CID 23236676) is tert-butyl N-[(1S,2R)-3,3-difluoro-1-(furan-2-yl)-2-hydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R)-3,3-difluoro-1-(furan-2-yl)-2-hydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R)-3,3-difluoro-1-(furan-2-yl)-2-hydroxypropyl]carbamate is CC(C)(C)OC(=O)N[C@H](c1ccco1)[C@@H](O)C(F)F.
What is the InChIKey of tert-butyl N-[(1S,2R)-3,3-difluoro-1-(furan-2-yl)-2-hydroxypropyl]carbamate?
The InChIKey is VFZIETBXVRPJIK-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H17F2NO4/c1-12(2,3)19-11(17)15-8(9(16)10(13)14)7-5-4-6-18-7/h4-6,8-10,16H,1-3H3,(H,15,17)/t8-,9-/m1/s1.
What are the key properties of tert-butyl N-[(1S,2R)-3,3-difluoro-1-(furan-2-yl)-2-hydroxypropyl]carbamate?
tert-butyl N-[(1S,2R)-3,3-difluoro-1-(furan-2-yl)-2-hydroxypropyl]carbamate has a molecular weight of 277.27 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-3,3-difluoro-1-(furan-2-yl)-2-hydroxypropyl]carbamate is sourced from PubChem (CID 23236676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).