3-[(2-methylpropan-2-yl)oxycarbonylamino]thiane-4-carboxylic acid

C11H19NO4S — CID 21362472

IUPAC3-[(2-methylpropan-2-yl)oxycarbonylamino]thiane-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1CSCCC1C(=O)O
InChIInChI=1S/C11H19NO4S/c1-11(2,3)16-10(15)12-8-6-17-5-4-7(8)9(13)14/h7-8H,4-6H2,1-3H3,(H,12,15)(H,13,14)
InChIKeyXQDKBTGKBBLAIM-UHFFFAOYSA-N
MW261.34 g/mol
LogP1.72
Rot. Bonds2

About 3-[(2-methylpropan-2-yl)oxycarbonylamino]thiane-4-carboxylic acid

3-[(2-methylpropan-2-yl)oxycarbonylamino]thiane-4-carboxylic acid (PubChem CID 21362472) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonylamino]thiane-4-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonylamino]thiane-4-carboxylic acid
PubChem CID21362472
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonylamino]thiane-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1CSCCC1C(=O)O
InChIInChI=1S/C11H19NO4S/c1-11(2,3)16-10(15)12-8-6-17-5-4-7(8)9(13)14/h7-8H,4-6H2,1-3H3,(H,12,15)(H,13,14)
InChIKeyXQDKBTGKBBLAIM-UHFFFAOYSA-N
XLogP1.72
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(3S)-thiolan-3-yl]carbamate
CID 15148694
tert-butyl N-[(3R,4R)-3-formylthian-4-yl]carbamate
CID 59095027
(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-(thian-3-yl)carbamate
CID 14024569
(1R,4Z,8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooct-4-ene-1-carboxylic acid
CID 17039484
tert-butyl N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]thian-3-yl]carbamate
CID 21362531
(1S,2R,4S,5S)-2,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 59710782
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
(1R,2S,4R,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 155254697
cis-(1S,2R)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 138597999
tert-butyl N-[(1R,2S)-2-methylcyclopentyl]carbamate
CID 162343214

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]thiane-4-carboxylic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]thiane-4-carboxylic acid (CID 21362472) is 3-[(2-methylpropan-2-yl)oxycarbonylamino]thiane-4-carboxylic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonylamino]thiane-4-carboxylic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonylamino]thiane-4-carboxylic acid is CC(C)(C)OC(=O)NC1CSCCC1C(=O)O.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonylamino]thiane-4-carboxylic acid?
The InChIKey is XQDKBTGKBBLAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4S/c1-11(2,3)16-10(15)12-8-6-17-5-4-7(8)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]thiane-4-carboxylic acid?
3-[(2-methylpropan-2-yl)oxycarbonylamino]thiane-4-carboxylic acid has a molecular weight of 261.34 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonylamino]thiane-4-carboxylic acid is sourced from PubChem (CID 21362472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).