tert-butyl 2-(3,4-dichloroanilino)pyrrolidine-1-carboxylate

C15H20Cl2N2O2 — CID 69179669

IUPACtert-butyl 2-(3,4-dichloroanilino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H20Cl2N2O2/c1-15(2,3)21-14(20)19-8-4-5-13(19)18-10-6-7-11(16)12(17)9-10/h6-7,9,13,18H,4-5,8H2,1-3H3
InChIKeyWLEMHQPHQJABEA-UHFFFAOYSA-N
MW331.24 g/mol
LogP4.76
Rot. Bonds2

About tert-butyl 2-(3,4-dichloroanilino)pyrrolidine-1-carboxylate

tert-butyl 2-(3,4-dichloroanilino)pyrrolidine-1-carboxylate (PubChem CID 69179669) has the molecular formula C15H20Cl2N2O2 and a molecular weight of 331.24 g/mol. Its IUPAC name is tert-butyl 2-(3,4-dichloroanilino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3,4-dichloroanilino)pyrrolidine-1-carboxylate
PubChem CID69179669
Molecular FormulaC15H20Cl2N2O2
Molecular Weight331.24 g/mol
Exact Mass330.09
IUPAC Nametert-butyl 2-(3,4-dichloroanilino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H20Cl2N2O2/c1-15(2,3)21-14(20)19-8-4-5-13(19)18-10-6-7-11(16)12(17)9-10/h6-7,9,13,18H,4-5,8H2,1-3H3
InChIKeyWLEMHQPHQJABEA-UHFFFAOYSA-N
XLogP4.76
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 69191573
tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate
CID 103648711
tert-butyl 2-[(3,4-dichloroanilino)methyl]piperidine-1-carboxylate
CID 106632864
tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
CID 65142557
tert-butyl 2-[(3-chloro-4-hydroxyanilino)methyl]pyrrolidine-1-carboxylate
CID 107678338
tert-butyl 2-(5-amino-2-chlorophenyl)pyrrolidine-1-carboxylate
CID 82279498
tert-butyl 2-[(4-chloro-3-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 106637428
tert-butyl 4-(3-chloro-4-methylanilino)azepane-1-carboxylate
CID 103980355
tert-butyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11934895
tert-butyl (2S)-2-(methylamino)pyrrolidine-1-carboxylate
CID 68972263
tert-butyl 2-[(4-chloroanilino)methyl]pyrrolidine-1-carboxylate
CID 106636403
tert-butyl (3R)-3-(5-acetamido-2-chlorophenyl)-1,4-oxazepane-4-carboxylate
CID 175704250

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3,4-dichloroanilino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(3,4-dichloroanilino)pyrrolidine-1-carboxylate (CID 69179669) is tert-butyl 2-(3,4-dichloroanilino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(3,4-dichloroanilino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(3,4-dichloroanilino)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl 2-(3,4-dichloroanilino)pyrrolidine-1-carboxylate?
The InChIKey is WLEMHQPHQJABEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2N2O2/c1-15(2,3)21-14(20)19-8-4-5-13(19)18-10-6-7-11(16)12(17)9-10/h6-7,9,13,18H,4-5,8H2,1-3H3.
What are the key properties of tert-butyl 2-(3,4-dichloroanilino)pyrrolidine-1-carboxylate?
tert-butyl 2-(3,4-dichloroanilino)pyrrolidine-1-carboxylate has a molecular weight of 331.24 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3,4-dichloroanilino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 69179669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).