benzyl N-[[(2S,3S,5S)-4,4-difluoro-3,5-dihydroxy-5-methyloxolan-2-yl]methyl]carbamate

C14H17F2NO5 — CID 135016696

IUPACbenzyl N-[[(2S,3S,5S)-4,4-difluoro-3,5-dihydroxy-5-methyloxolan-2-yl]methyl]carbamate
SMILESC[C@]1(O)O[C@@H](CNC(=O)OCc2ccccc2)[C@H](O)C1(F)F
InChIInChI=1S/C14H17F2NO5/c1-13(20)14(15,16)11(18)10(22-13)7-17-12(19)21-8-9-5-3-2-4-6-9/h2-6,10-11,18,20H,7-8H2,1H3,(H,17,19)/t10-,11-,13-/m0/s1
InChIKeyOUJGWVMHLJMZNB-GVXVVHGQSA-N
MW317.29 g/mol
LogP1.02
Rot. Bonds4

About benzyl N-[[(2S,3S,5S)-4,4-difluoro-3,5-dihydroxy-5-methyloxolan-2-yl]methyl]carbamate

benzyl N-[[(2S,3S,5S)-4,4-difluoro-3,5-dihydroxy-5-methyloxolan-2-yl]methyl]carbamate (PubChem CID 135016696) has the molecular formula C14H17F2NO5 and a molecular weight of 317.29 g/mol. Its IUPAC name is benzyl N-[[(2S,3S,5S)-4,4-difluoro-3,5-dihydroxy-5-methyloxolan-2-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[(2S,3S,5S)-4,4-difluoro-3,5-dihydroxy-5-methyloxolan-2-yl]methyl]carbamate
PubChem CID135016696
Molecular FormulaC14H17F2NO5
Molecular Weight317.29 g/mol
Exact Mass317.11
IUPAC Namebenzyl N-[[(2S,3S,5S)-4,4-difluoro-3,5-dihydroxy-5-methyloxolan-2-yl]methyl]carbamate
SMILESC[C@]1(O)O[C@@H](CNC(=O)OCc2ccccc2)[C@H](O)C1(F)F
InChIInChI=1S/C14H17F2NO5/c1-13(20)14(15,16)11(18)10(22-13)7-17-12(19)21-8-9-5-3-2-4-6-9/h2-6,10-11,18,20H,7-8H2,1H3,(H,17,19)/t10-,11-,13-/m0/s1
InChIKeyOUJGWVMHLJMZNB-GVXVVHGQSA-N
XLogP1.02
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze benzyl N-[[(2S,3S,5S)-4,4-difluoro-3,5-dihydroxy-5-methyloxolan-2-yl]methyl]carbamate with MolForge

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Related Compounds

benzyl N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 10957958
benzyl N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 13474486
Methyl 2-{[(benzyloxy)carbonyl]amino}-2,3,6-trideoxyhexopyranoside
CID 8184016
((3R,5R,6R)-4-Benzyloxy-3,5-dihydroxy-6-methoxy-tetrahydro-pyran-2-ylmethyl)-carbamic acid benzyl ester
CID 44294948
tert-butyl N-(3-(benzyloxy)-2-hydroxypropyl)carbamate
CID 66675893
(3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yl)-carbamic acid benzyl ester
CID 15126987
((R)-3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yl)-carbamic acid benzyl ester
CID 44334984
benzyl N-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate
CID 118719320
(2R,3R)-4-(Benzyloxy)-3-(Boc-amino)-1,1,1-trifluorobutan-2-ol
CID 11035466
Benzyl ((3aS,4R,6S,6aR)-6-hydroxy-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)carbamate
CID 12096654
(2xi,5R)-1,5-Anhydro-3,4-dideoxy-5-C-(2,5-difluorophenyl)-4-[[(1,1-dimethylethoxy)carbonyl]amino]-D-glycero-pentitol
CID 86713019
tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-hydroxyoxan-3-yl]carbamate
CID 129406546

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(2S,3S,5S)-4,4-difluoro-3,5-dihydroxy-5-methyloxolan-2-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[(2S,3S,5S)-4,4-difluoro-3,5-dihydroxy-5-methyloxolan-2-yl]methyl]carbamate (CID 135016696) is benzyl N-[[(2S,3S,5S)-4,4-difluoro-3,5-dihydroxy-5-methyloxolan-2-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[(2S,3S,5S)-4,4-difluoro-3,5-dihydroxy-5-methyloxolan-2-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[(2S,3S,5S)-4,4-difluoro-3,5-dihydroxy-5-methyloxolan-2-yl]methyl]carbamate is C[C@]1(O)O[C@@H](CNC(=O)OCc2ccccc2)[C@H](O)C1(F)F.
What is the InChIKey of benzyl N-[[(2S,3S,5S)-4,4-difluoro-3,5-dihydroxy-5-methyloxolan-2-yl]methyl]carbamate?
The InChIKey is OUJGWVMHLJMZNB-GVXVVHGQSA-N. The full InChI is InChI=1S/C14H17F2NO5/c1-13(20)14(15,16)11(18)10(22-13)7-17-12(19)21-8-9-5-3-2-4-6-9/h2-6,10-11,18,20H,7-8H2,1H3,(H,17,19)/t10-,11-,13-/m0/s1.
What are the key properties of benzyl N-[[(2S,3S,5S)-4,4-difluoro-3,5-dihydroxy-5-methyloxolan-2-yl]methyl]carbamate?
benzyl N-[[(2S,3S,5S)-4,4-difluoro-3,5-dihydroxy-5-methyloxolan-2-yl]methyl]carbamate has a molecular weight of 317.29 g/mol, XLogP of 1.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[(2S,3S,5S)-4,4-difluoro-3,5-dihydroxy-5-methyloxolan-2-yl]methyl]carbamate is sourced from PubChem (CID 135016696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).