tert-butyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]sulfanylpyrrole-1-carboxylate

C18H24N2O4S — CID 10499010

IUPACtert-butyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]sulfanylpyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cccc1Sc1cccn1C(=O)OC(C)(C)C
InChIInChI=1S/C18H24N2O4S/c1-17(2,3)23-15(21)19-11-7-9-13(19)25-14-10-8-12-20(14)16(22)24-18(4,5)6/h7-12H,1-6H3
InChIKeyMOQPUMBLPWBFPW-UHFFFAOYSA-N
MW364.47 g/mol
LogP5.01
Rot. Bonds2

About tert-butyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]sulfanylpyrrole-1-carboxylate

tert-butyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]sulfanylpyrrole-1-carboxylate (PubChem CID 10499010) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is tert-butyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]sulfanylpyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]sulfanylpyrrole-1-carboxylate
PubChem CID10499010
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Nametert-butyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]sulfanylpyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cccc1Sc1cccn1C(=O)OC(C)(C)C
InChIInChI=1S/C18H24N2O4S/c1-17(2,3)23-15(21)19-11-7-9-13(19)25-14-10-8-12-20(14)16(22)24-18(4,5)6/h7-12H,1-6H3
InChIKeyMOQPUMBLPWBFPW-UHFFFAOYSA-N
XLogP5.01
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.47
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 2-thiophen-2-ylpyrrole-1-carboxylate
CID 15851801
tert-butyl 2-[(E)-2-[2-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]ethenyl]phenyl]ethenyl]pyrrole-1-carboxylate
CID 102376749
tert-butyl 2-benzoylpyrrole-1-carboxylate
CID 12679450
tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrole-1-carboxylate
CID 140967024
tert-butyl 2-cyclohexylpyrrole-1-carboxylate
CID 166153519
tert-butyl 2-[4-(dimethylamino)-N-formylanilino]pyrrole-1-carboxylate
CID 141179906
tert-butyl 2-(1-hydroxy-2-trimethylsilylethyl)pyrrole-1-carboxylate
CID 53242898
tert-butyl 2-(3-aminophenyl)pyrrole-1-carboxylate
CID 22461192
tert-butyl 2-naphthalen-1-ylpyrrole-1-carboxylate
CID 15851800
tert-butyl 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)pyrrole-1-carboxylate
CID 171865401
tert-butyl 2-(1H-pyrrol-2-ylmethyl)pyrrole-1-carboxylate
CID 11288069
tert-butyl 2-(cyclohexylmethyl)pyrrole-1-carboxylate
CID 131744647

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]sulfanylpyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]sulfanylpyrrole-1-carboxylate (CID 10499010) is tert-butyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]sulfanylpyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]sulfanylpyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]sulfanylpyrrole-1-carboxylate is CC(C)(C)OC(=O)n1cccc1Sc1cccn1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]sulfanylpyrrole-1-carboxylate?
The InChIKey is MOQPUMBLPWBFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-17(2,3)23-15(21)19-11-7-9-13(19)25-14-10-8-12-20(14)16(22)24-18(4,5)6/h7-12H,1-6H3.
What are the key properties of tert-butyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]sulfanylpyrrole-1-carboxylate?
tert-butyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]sulfanylpyrrole-1-carboxylate has a molecular weight of 364.47 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]sulfanylpyrrole-1-carboxylate is sourced from PubChem (CID 10499010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).