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

C12H16N2O3S — CID 139679530

IUPACtert-butyl 3-(hydroxyiminomethyl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2csc(C=NO)c2C1
InChIInChI=1S/C12H16N2O3S/c1-12(2,3)17-11(15)14-5-8-7-18-10(4-13-16)9(8)6-14/h4,7,16H,5-6H2,1-3H3
InChIKeyNZRZZDSPZVDPHE-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.81
Rot. Bonds1

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

tert-butyl 3-(hydroxyiminomethyl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate (PubChem CID 139679530) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is tert-butyl 3-(hydroxyiminomethyl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(hydroxyiminomethyl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate
PubChem CID139679530
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Nametert-butyl 3-(hydroxyiminomethyl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2csc(C=NO)c2C1
InChIInChI=1S/C12H16N2O3S/c1-12(2,3)17-11(15)14-5-8-7-18-10(4-13-16)9(8)6-14/h4,7,16H,5-6H2,1-3H3
InChIKeyNZRZZDSPZVDPHE-UHFFFAOYSA-N
XLogP2.81
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-Prop-1-en-2-yl-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylic acid
CID 67804043
3-[(Z)-hydroxyiminomethyl]-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylic acid
CID 88432199
3-(Hydroxyiminomethyl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylic acid
CID 88432200
Tert-butyl 3-cyano-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate
CID 139679529
Tert-butyl 3-(1-methylcyclopropyl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate
CID 139679532

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(hydroxyiminomethyl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl 3-(hydroxyiminomethyl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate (CID 139679530) is tert-butyl 3-(hydroxyiminomethyl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl 3-(hydroxyiminomethyl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl 3-(hydroxyiminomethyl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1Cc2csc(C=NO)c2C1.
What is the InChIKey of tert-butyl 3-(hydroxyiminomethyl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate?
The InChIKey is NZRZZDSPZVDPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-12(2,3)17-11(15)14-5-8-7-18-10(4-13-16)9(8)6-14/h4,7,16H,5-6H2,1-3H3.
What are the key properties of tert-butyl 3-(hydroxyiminomethyl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate?
tert-butyl 3-(hydroxyiminomethyl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate has a molecular weight of 268.34 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(hydroxyiminomethyl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 139679530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).