3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxothiane-2-carboxylic acid

C11H19NO6S — CID 21362444

IUPAC3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxothiane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1CCCS(=O)(=O)C1C(=O)O
InChIInChI=1S/C11H19NO6S/c1-11(2,3)18-10(15)12-7-5-4-6-19(16,17)8(7)9(13)14/h7-8H,4-6H2,1-3H3,(H,12,15)(H,13,14)
InChIKeyCCSBBXPESGODAW-UHFFFAOYSA-N
MW293.34 g/mol
LogP0.54
Rot. Bonds2

About 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxothiane-2-carboxylic acid

3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxothiane-2-carboxylic acid (PubChem CID 21362444) has the molecular formula C11H19NO6S and a molecular weight of 293.34 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxothiane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxothiane-2-carboxylic acid
PubChem CID21362444
Molecular FormulaC11H19NO6S
Molecular Weight293.34 g/mol
Exact Mass293.09
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxothiane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1CCCS(=O)(=O)C1C(=O)O
InChIInChI=1S/C11H19NO6S/c1-11(2,3)18-10(15)12-7-5-4-6-19(16,17)8(7)9(13)14/h7-8H,4-6H2,1-3H3,(H,12,15)(H,13,14)
InChIKeyCCSBBXPESGODAW-UHFFFAOYSA-N
XLogP0.54
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 67452283
cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid
CID 17039480
tert-butyl N-[(1S,2S)-2-aminocyclopentyl]carbamate
CID 17040218
tert-butyl N-[(1R,2S)-2-methylcyclopentyl]carbamate
CID 162343214
(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylic acid
CID 178113941
tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate
CID 10013520
tert-butyl N-[(1S)-2-hydroxycyclopentyl]carbamate
CID 58845331
tert-butyl N-[(2S)-2-(methylamino)cyclohexyl]carbamate
CID 163904666
tert-butyl N-[(1S,2R)-2-hydroxycyclopentyl]carbamate
CID 51416200
tert-butyl N-[(1R,2R,3S)-2-amino-3-hydroxycyclohexyl]carbamate
CID 70952812
tert-butyl N-[(1R)-2-aminocyclobutyl]carbamate
CID 174298554
(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-2-carboxylic acid
CID 175446818

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxothiane-2-carboxylic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxothiane-2-carboxylic acid (CID 21362444) is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxothiane-2-carboxylic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxothiane-2-carboxylic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxothiane-2-carboxylic acid is CC(C)(C)OC(=O)NC1CCCS(=O)(=O)C1C(=O)O.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxothiane-2-carboxylic acid?
The InChIKey is CCSBBXPESGODAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO6S/c1-11(2,3)18-10(15)12-7-5-4-6-19(16,17)8(7)9(13)14/h7-8H,4-6H2,1-3H3,(H,12,15)(H,13,14).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxothiane-2-carboxylic acid?
3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxothiane-2-carboxylic acid has a molecular weight of 293.34 g/mol, XLogP of 0.54, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxothiane-2-carboxylic acid is sourced from PubChem (CID 21362444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).