tert-butyl 2-(1H-pyrrol-2-ylmethyl)pyrrole-1-carboxylate

C14H18N2O2 — CID 11288069

IUPACtert-butyl 2-(1H-pyrrol-2-ylmethyl)pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cccc1Cc1ccc[nH]1
InChIInChI=1S/C14H18N2O2/c1-14(2,3)18-13(17)16-9-5-7-12(16)10-11-6-4-8-15-11/h4-9,15H,10H2,1-3H3
InChIKeyYJITYQBNWHKUDY-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.19
Rot. Bonds2

About tert-butyl 2-(1H-pyrrol-2-ylmethyl)pyrrole-1-carboxylate

tert-butyl 2-(1H-pyrrol-2-ylmethyl)pyrrole-1-carboxylate (PubChem CID 11288069) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is tert-butyl 2-(1H-pyrrol-2-ylmethyl)pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(1H-pyrrol-2-ylmethyl)pyrrole-1-carboxylate
PubChem CID11288069
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Nametert-butyl 2-(1H-pyrrol-2-ylmethyl)pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cccc1Cc1ccc[nH]1
InChIInChI=1S/C14H18N2O2/c1-14(2,3)18-13(17)16-9-5-7-12(16)10-11-6-4-8-15-11/h4-9,15H,10H2,1-3H3
InChIKeyYJITYQBNWHKUDY-UHFFFAOYSA-N
XLogP3.19
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrole-1-carboxylate
CID 140967024
tert-butyl 2-(cyclohexylmethyl)pyrrole-1-carboxylate
CID 131744647
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-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]sulfanylpyrrole-1-carboxylate
CID 10499010
tert-butyl 2-(1H-pyrrol-2-ylmethoxy)piperidine-1-carboxylate
CID 160564049
tert-butyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]pyrrole-1-carboxylate
CID 101399268
tert-butyl 2-benzoylpyrrole-1-carboxylate
CID 12679450
tert-butyl 4-[(1H-pyrrol-2-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 103578832
tert-butyl 2-[2-(dibenzylamino)-3-hydroxy-3-phenylpropyl]pyrrole-1-carboxylate
CID 69334638
tert-butyl 2-naphthalen-1-ylpyrrole-1-carboxylate
CID 15851800
tert-butyl 2-(1-hydroxy-2-trimethylsilylethyl)pyrrole-1-carboxylate
CID 53242898
tert-butyl 2-[(E)-1-[1-(butan-2-ylideneamino)ethylideneamino]but-1-enyl]pyrrole-1-carboxylate
CID 178092260

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1H-pyrrol-2-ylmethyl)pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-(1H-pyrrol-2-ylmethyl)pyrrole-1-carboxylate (CID 11288069) is tert-butyl 2-(1H-pyrrol-2-ylmethyl)pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(1H-pyrrol-2-ylmethyl)pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(1H-pyrrol-2-ylmethyl)pyrrole-1-carboxylate is CC(C)(C)OC(=O)n1cccc1Cc1ccc[nH]1.
What is the InChIKey of tert-butyl 2-(1H-pyrrol-2-ylmethyl)pyrrole-1-carboxylate?
The InChIKey is YJITYQBNWHKUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-14(2,3)18-13(17)16-9-5-7-12(16)10-11-6-4-8-15-11/h4-9,15H,10H2,1-3H3.
What are the key properties of tert-butyl 2-(1H-pyrrol-2-ylmethyl)pyrrole-1-carboxylate?
tert-butyl 2-(1H-pyrrol-2-ylmethyl)pyrrole-1-carboxylate has a molecular weight of 246.31 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1H-pyrrol-2-ylmethyl)pyrrole-1-carboxylate is sourced from PubChem (CID 11288069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).