tert-butyl N-[(3S,4R)-3-hydroxy-1,1-dioxothian-4-yl]carbamate

C10H19NO5S — CID 178017060

IUPACtert-butyl N-[(3S,4R)-3-hydroxy-1,1-dioxothian-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCS(=O)(=O)C[C@H]1O
InChIInChI=1S/C10H19NO5S/c1-10(2,3)16-9(13)11-7-4-5-17(14,15)6-8(7)12/h7-8,12H,4-6H2,1-3H3,(H,11,13)/t7-,8-/m1/s1
InChIKeyUVSJWPKERWLXIO-HTQZYQBOSA-N
MW265.33 g/mol
LogP0.06
Rot. Bonds1

About tert-butyl N-[(3S,4R)-3-hydroxy-1,1-dioxothian-4-yl]carbamate

tert-butyl N-[(3S,4R)-3-hydroxy-1,1-dioxothian-4-yl]carbamate (PubChem CID 178017060) has the molecular formula C10H19NO5S and a molecular weight of 265.33 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R)-3-hydroxy-1,1-dioxothian-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4R)-3-hydroxy-1,1-dioxothian-4-yl]carbamate
PubChem CID178017060
Molecular FormulaC10H19NO5S
Molecular Weight265.33 g/mol
Exact Mass265.10
IUPAC Nametert-butyl N-[(3S,4R)-3-hydroxy-1,1-dioxothian-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCS(=O)(=O)C[C@H]1O
InChIInChI=1S/C10H19NO5S/c1-10(2,3)16-9(13)11-7-4-5-17(14,15)6-8(7)12/h7-8,12H,4-6H2,1-3H3,(H,11,13)/t7-,8-/m1/s1
InChIKeyUVSJWPKERWLXIO-HTQZYQBOSA-N
XLogP0.06
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(3R,4R)-3-amino-1,1-dioxothian-4-yl]carbamate
CID 90939247
tert-butyl N-[(1S)-2-hydroxycyclopentyl]carbamate
CID 58845331
tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate
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tert-butyl N-[(1S,2R)-2-hydroxycyclopentyl]carbamate
CID 51416200
tert-butyl N-[(3R,4S)-3-hydroxy-1-methylpiperidin-4-yl]carbamate
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tert-butyl N-[(1S,2S,4R)-2-hydroxy-4-methylcyclohexyl]carbamate
CID 154537617
tert-butyl N-[(3S,4S)-3-amino-1,1-dihydroxythian-4-yl]carbamate
CID 90354362
tert-butyl N-(4-hydroxy-1-methylpyrrolidin-3-yl)carbamate
CID 122463347
tert-butyl N-[(4S)-1,1,3-trioxothian-4-yl]carbamate
CID 11807521
tert-butyl N-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate
CID 58822264
tert-butyl N-[2-[(1,1-dioxothiolan-3-yl)amino]-3-ethoxycyclobutyl]carbamate
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tert-butyl N-[2-(trifluoromethyl)cyclopropyl]carbamate
CID 126970282

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4R)-3-hydroxy-1,1-dioxothian-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4R)-3-hydroxy-1,1-dioxothian-4-yl]carbamate (CID 178017060) is tert-butyl N-[(3S,4R)-3-hydroxy-1,1-dioxothian-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4R)-3-hydroxy-1,1-dioxothian-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4R)-3-hydroxy-1,1-dioxothian-4-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCS(=O)(=O)C[C@H]1O.
What is the InChIKey of tert-butyl N-[(3S,4R)-3-hydroxy-1,1-dioxothian-4-yl]carbamate?
The InChIKey is UVSJWPKERWLXIO-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H19NO5S/c1-10(2,3)16-9(13)11-7-4-5-17(14,15)6-8(7)12/h7-8,12H,4-6H2,1-3H3,(H,11,13)/t7-,8-/m1/s1.
What are the key properties of tert-butyl N-[(3S,4R)-3-hydroxy-1,1-dioxothian-4-yl]carbamate?
tert-butyl N-[(3S,4R)-3-hydroxy-1,1-dioxothian-4-yl]carbamate has a molecular weight of 265.33 g/mol, XLogP of 0.06, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4R)-3-hydroxy-1,1-dioxothian-4-yl]carbamate is sourced from PubChem (CID 178017060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).