ditert-butyl 4-chloropyrrole-1,2-dicarboxylate

C14H20ClNO4 — CID 133063086

IUPACditert-butyl 4-chloropyrrole-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)c1cc(Cl)cn1C(=O)OC(C)(C)C
InChIInChI=1S/C14H20ClNO4/c1-13(2,3)19-11(17)10-7-9(15)8-16(10)12(18)20-14(4,5)6/h7-8H,1-6H3
InChIKeyYVPHDDGGQHYEOF-UHFFFAOYSA-N
MW301.77 g/mol
LogP3.88
Rot. Bonds1

About ditert-butyl 4-chloropyrrole-1,2-dicarboxylate

ditert-butyl 4-chloropyrrole-1,2-dicarboxylate (PubChem CID 133063086) has the molecular formula C14H20ClNO4 and a molecular weight of 301.77 g/mol. Its IUPAC name is ditert-butyl 4-chloropyrrole-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 4-chloropyrrole-1,2-dicarboxylate
PubChem CID133063086
Molecular FormulaC14H20ClNO4
Molecular Weight301.77 g/mol
Exact Mass301.11
IUPAC Nameditert-butyl 4-chloropyrrole-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)c1cc(Cl)cn1C(=O)OC(C)(C)C
InChIInChI=1S/C14H20ClNO4/c1-13(2,3)19-11(17)10-7-9(15)8-16(10)12(18)20-14(4,5)6/h7-8H,1-6H3
InChIKeyYVPHDDGGQHYEOF-UHFFFAOYSA-N
XLogP3.88
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ditert-butyl 4-chloropyrrole-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-tert-butyl 2-O-methyl 4-ethenylpyrrole-1,2-dicarboxylate
CID 139497848
4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrole-2-carboxylic acid
CID 172556704
tert-butyl 2,4-dihydroxypyrrole-1-carboxylate
CID 91283692
1-O-tert-butyl 2-O-methyl 4-(2,4-difluorophenyl)pyrrole-1,2-dicarboxylate
CID 129314568
tert-butyl 2-bromo-4-methylpyrrole-1-carboxylate
CID 139840271
tert-butyl 5-chloro-3-(hydroxymethyl)indole-1-carboxylate
CID 101043387
5-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid
CID 53403123
tert-butyl 4-amino-1-methylpyrrole-2-carboxylate
CID 45089376
1-O-tert-butyl 3-O-methyl 5-bromopyrrole-1,3-dicarboxylate
CID 46779120
1-O-tert-butyl 4-O-methyl 6-chloroindole-1,4-dicarboxylate
CID 59497618
tert-butyl 4-formyl-2-(4-methoxyphenyl)pyrrole-1-carboxylate
CID 86646208
tert-butyl 3,5-dicarbonochloridoylbenzoate
CID 58288787

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4-chloropyrrole-1,2-dicarboxylate?
The IUPAC name of ditert-butyl 4-chloropyrrole-1,2-dicarboxylate (CID 133063086) is ditert-butyl 4-chloropyrrole-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl 4-chloropyrrole-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl 4-chloropyrrole-1,2-dicarboxylate is CC(C)(C)OC(=O)c1cc(Cl)cn1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 4-chloropyrrole-1,2-dicarboxylate?
The InChIKey is YVPHDDGGQHYEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4/c1-13(2,3)19-11(17)10-7-9(15)8-16(10)12(18)20-14(4,5)6/h7-8H,1-6H3.
What are the key properties of ditert-butyl 4-chloropyrrole-1,2-dicarboxylate?
ditert-butyl 4-chloropyrrole-1,2-dicarboxylate has a molecular weight of 301.77 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 4-chloropyrrole-1,2-dicarboxylate is sourced from PubChem (CID 133063086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).