tert-butyl 3-(4-chlorophenyl)-2,3-dihydropyrrole-1-carboxylate

C15H18ClNO2 — CID 101053309

IUPACtert-butyl 3-(4-chlorophenyl)-2,3-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C15H18ClNO2/c1-15(2,3)19-14(18)17-9-8-12(10-17)11-4-6-13(16)7-5-11/h4-9,12H,10H2,1-3H3
InChIKeyXFHCBAZYPDEUNI-UHFFFAOYSA-N
MW279.77 g/mol
LogP4.19
Rot. Bonds1

About tert-butyl 3-(4-chlorophenyl)-2,3-dihydropyrrole-1-carboxylate

tert-butyl 3-(4-chlorophenyl)-2,3-dihydropyrrole-1-carboxylate (PubChem CID 101053309) has the molecular formula C15H18ClNO2 and a molecular weight of 279.77 g/mol. Its IUPAC name is tert-butyl 3-(4-chlorophenyl)-2,3-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-chlorophenyl)-2,3-dihydropyrrole-1-carboxylate
PubChem CID101053309
Molecular FormulaC15H18ClNO2
Molecular Weight279.77 g/mol
Exact Mass279.10
IUPAC Nametert-butyl 3-(4-chlorophenyl)-2,3-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C15H18ClNO2/c1-15(2,3)19-14(18)17-9-8-12(10-17)11-4-6-13(16)7-5-11/h4-9,12H,10H2,1-3H3
InChIKeyXFHCBAZYPDEUNI-UHFFFAOYSA-N
XLogP4.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 3-amino-2,3-dihydropyrrole-1-carboxylate
CID 155896869
(3R,4R)-4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51421903
4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 3312502
(3S,4R)-4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 2762112
(4R)-4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 70890494
tert-butyl 2-(4-chlorophenyl)-3-methyl-5-oxopyrrolidine-1-carboxylate
CID 90964644
tert-butyl (3S)-3-(4-chlorophenyl)-2-oxopyrrolidine-1-carboxylate
CID 10357179
tert-butyl (2S,3S)-3-amino-2-(4-chlorophenyl)pyrrolidine-1-carboxylate
CID 124671019
tert-butyl (2S)-2-(4-chlorophenyl)piperazine-1-carboxylate
CID 51556790
1-O-tert-butyl 4-O-methyl (5R)-5-(4-chlorophenyl)-1,4-diazocane-1,4-dicarboxylate
CID 58295133
tert-butyl 2-[(4-chlorophenyl)methyl]-3-hydroxyazetidine-1-carboxylate
CID 126652464
tert-butyl (1R)-2-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 70794725

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-chlorophenyl)-2,3-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-chlorophenyl)-2,3-dihydropyrrole-1-carboxylate (CID 101053309) is tert-butyl 3-(4-chlorophenyl)-2,3-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-chlorophenyl)-2,3-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-chlorophenyl)-2,3-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1C=CC(c2ccc(Cl)cc2)C1.
What is the InChIKey of tert-butyl 3-(4-chlorophenyl)-2,3-dihydropyrrole-1-carboxylate?
The InChIKey is XFHCBAZYPDEUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO2/c1-15(2,3)19-14(18)17-9-8-12(10-17)11-4-6-13(16)7-5-11/h4-9,12H,10H2,1-3H3.
What are the key properties of tert-butyl 3-(4-chlorophenyl)-2,3-dihydropyrrole-1-carboxylate?
tert-butyl 3-(4-chlorophenyl)-2,3-dihydropyrrole-1-carboxylate has a molecular weight of 279.77 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-chlorophenyl)-2,3-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 101053309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).