tert-butyl 3-(2-hydroxypropan-2-yl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate

C14H21NO3S — CID 18947031

IUPACtert-butyl 3-(2-hydroxypropan-2-yl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2csc(C(C)(C)O)c2C1
InChIInChI=1S/C14H21NO3S/c1-13(2,3)18-12(16)15-6-9-8-19-11(10(9)7-15)14(4,5)17/h8,17H,6-7H2,1-5H3
InChIKeyOJGFXSGWPMEFJW-UHFFFAOYSA-N
MW283.39 g/mol
LogP3.23
Rot. Bonds1

About tert-butyl 3-(2-hydroxypropan-2-yl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate

tert-butyl 3-(2-hydroxypropan-2-yl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate (PubChem CID 18947031) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is tert-butyl 3-(2-hydroxypropan-2-yl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-hydroxypropan-2-yl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate
PubChem CID18947031
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Nametert-butyl 3-(2-hydroxypropan-2-yl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2csc(C(C)(C)O)c2C1
InChIInChI=1S/C14H21NO3S/c1-13(2,3)18-12(16)15-6-9-8-19-11(10(9)7-15)14(4,5)17/h8,17H,6-7H2,1-5H3
InChIKeyOJGFXSGWPMEFJW-UHFFFAOYSA-N
XLogP3.23
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-Methylethyl)-5-(1,1-dimethylethoxy)carbonyl-5,6-dihydro-4H-thieno[3,4-c]pyrrole
CID 18947058
1-(1-Propen-2-yl)-5-(1,1-dimethylethoxy)carbonyl-5,6-dihydro-4H-thieno[3,4-c]pyrrole
CID 18947070
3-(1-Hydroxyethyl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylic acid
CID 67802661
Tert-butyl 3-(2-hydroxypropyl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate
CID 67844064
5-[(2-Methylpropan-2-yl)oxycarbonyl]-4,6-dihydrothieno[3,4-c]pyrrole-3-carboxylic acid
CID 82379363
[3-(2-hydroxypropan-2-yl)-5-[(2-methylpropan-2-yl)oxy]-4H-thieno[3,4-c]pyrrol-6-ylidene]methanone
CID 88424708
Tert-butyl 3-(1-hydroxyethyl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate
CID 139679528
tert-butyl 3-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 141466234
Tert-butyl 2-(hydroxymethyl)-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate
CID 156437265
Tert-butyl 2-(1-hydroxyethyl)-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate
CID 176291233
tert-butyl 3-(hydroxymethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 177792400

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-hydroxypropan-2-yl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl 3-(2-hydroxypropan-2-yl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate (CID 18947031) is tert-butyl 3-(2-hydroxypropan-2-yl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-hydroxypropan-2-yl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl 3-(2-hydroxypropan-2-yl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1Cc2csc(C(C)(C)O)c2C1.
What is the InChIKey of tert-butyl 3-(2-hydroxypropan-2-yl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate?
The InChIKey is OJGFXSGWPMEFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-13(2,3)18-12(16)15-6-9-8-19-11(10(9)7-15)14(4,5)17/h8,17H,6-7H2,1-5H3.
What are the key properties of tert-butyl 3-(2-hydroxypropan-2-yl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate?
tert-butyl 3-(2-hydroxypropan-2-yl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate has a molecular weight of 283.39 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-hydroxypropan-2-yl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 18947031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).