tert-butyl N-[(2R)-1-(benzenesulfonyl)-3-[(2S)-oxan-2-yl]oxypropan-2-yl]carbamate

C19H29NO6S — CID 7157076

IUPACtert-butyl N-[(2R)-1-(benzenesulfonyl)-3-[(2S)-oxan-2-yl]oxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO[C@H]1CCCCO1)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H29NO6S/c1-19(2,3)26-18(21)20-15(13-25-17-11-7-8-12-24-17)14-27(22,23)16-9-5-4-6-10-16/h4-6,9-10,15,17H,7-8,11-14H2,1-3H3,(H,20,21)/t15-,17+/m1/s1
InChIKeyKLOHLSXGFZFVGE-WBVHZDCISA-N
MW399.51 g/mol
LogP2.90
Rot. Bonds7

About tert-butyl N-[(2R)-1-(benzenesulfonyl)-3-[(2S)-oxan-2-yl]oxypropan-2-yl]carbamate

tert-butyl N-[(2R)-1-(benzenesulfonyl)-3-[(2S)-oxan-2-yl]oxypropan-2-yl]carbamate (PubChem CID 7157076) has the molecular formula C19H29NO6S and a molecular weight of 399.51 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-(benzenesulfonyl)-3-[(2S)-oxan-2-yl]oxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-(benzenesulfonyl)-3-[(2S)-oxan-2-yl]oxypropan-2-yl]carbamate
PubChem CID7157076
Molecular FormulaC19H29NO6S
Molecular Weight399.51 g/mol
Exact Mass399.17
IUPAC Nametert-butyl N-[(2R)-1-(benzenesulfonyl)-3-[(2S)-oxan-2-yl]oxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO[C@H]1CCCCO1)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H29NO6S/c1-19(2,3)26-18(21)20-15(13-25-17-11-7-8-12-24-17)14-27(22,23)16-9-5-4-6-10-16/h4-6,9-10,15,17H,7-8,11-14H2,1-3H3,(H,20,21)/t15-,17+/m1/s1
InChIKeyKLOHLSXGFZFVGE-WBVHZDCISA-N
XLogP2.90
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(1R)-1-[1-(benzenesulfonyl)cyclopropyl]-2-(oxan-2-yloxy)ethyl]carbamate
CID 11144370
tert-butyl N-[(2R)-1-(benzenesulfonyl)butan-2-yl]carbamate
CID 11758798
tert-butyl N-[(2R)-1-(benzenesulfonyl)pentan-2-yl]carbamate
CID 10592327
tert-butyl N-[(1S,2S)-3-(benzenesulfonyl)-2-hydroxy-1-phenylpropyl]carbamate
CID 11069210
tert-butyl N-[(2S,3S)-3-(oxan-2-yloxy)-4-oxo-1-phenylbutan-2-yl]carbamate
CID 57055042
2-[(E)-5-(benzenesulfonyl)-3-methylpent-3-enoxy]oxane
CID 11823524
tert-butyl N-(benzenesulfonyl)carbamate;methylcyclohexane
CID 175359448
tert-butyl N-[(1R,3S)-3-(benzenesulfonylmethyl)cyclopentyl]carbamate
CID 21109996
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[2-[2-[(2R)-oxan-2-yl]oxyethoxy]ethoxy]phenyl]acetic acid
CID 68619436
2-(benzenesulfonyl)-1-[(2S)-2-(oxan-2-yloxymethyl)pyrrolidin-1-yl]ethanone
CID 11748930
2-methyl-2-(oxan-2-yloxy)-1-phenylpropan-1-one
CID 22163386
[1-(oxan-2-yloxy)-3-phenoxypropan-2-yl] acetate
CID 91428656

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-(benzenesulfonyl)-3-[(2S)-oxan-2-yl]oxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-(benzenesulfonyl)-3-[(2S)-oxan-2-yl]oxypropan-2-yl]carbamate (CID 7157076) is tert-butyl N-[(2R)-1-(benzenesulfonyl)-3-[(2S)-oxan-2-yl]oxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-(benzenesulfonyl)-3-[(2S)-oxan-2-yl]oxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-(benzenesulfonyl)-3-[(2S)-oxan-2-yl]oxypropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CO[C@H]1CCCCO1)CS(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[(2R)-1-(benzenesulfonyl)-3-[(2S)-oxan-2-yl]oxypropan-2-yl]carbamate?
The InChIKey is KLOHLSXGFZFVGE-WBVHZDCISA-N. The full InChI is InChI=1S/C19H29NO6S/c1-19(2,3)26-18(21)20-15(13-25-17-11-7-8-12-24-17)14-27(22,23)16-9-5-4-6-10-16/h4-6,9-10,15,17H,7-8,11-14H2,1-3H3,(H,20,21)/t15-,17+/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-(benzenesulfonyl)-3-[(2S)-oxan-2-yl]oxypropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-(benzenesulfonyl)-3-[(2S)-oxan-2-yl]oxypropan-2-yl]carbamate has a molecular weight of 399.51 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-(benzenesulfonyl)-3-[(2S)-oxan-2-yl]oxypropan-2-yl]carbamate is sourced from PubChem (CID 7157076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).