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

C15H19Cl2NO2 — CID 65142557

IUPACtert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H19Cl2NO2/c1-15(2,3)20-14(19)18-8-4-5-13(18)10-6-7-11(16)12(17)9-10/h6-7,9,13H,4-5,8H2,1-3H3
InChIKeyNCWODKJBDADTIR-UHFFFAOYSA-N
MW316.23 g/mol
LogP5.07
Rot. Bonds1

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

tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate (PubChem CID 65142557) has the molecular formula C15H19Cl2NO2 and a molecular weight of 316.23 g/mol. Its IUPAC name is tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
PubChem CID65142557
Molecular FormulaC15H19Cl2NO2
Molecular Weight316.23 g/mol
Exact Mass315.08
IUPAC Nametert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H19Cl2NO2/c1-15(2,3)20-14(19)18-8-4-5-13(18)10-6-7-11(16)12(17)9-10/h6-7,9,13H,4-5,8H2,1-3H3
InChIKeyNCWODKJBDADTIR-UHFFFAOYSA-N
XLogP5.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.23
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 2-(3-chloro-4-cyanophenyl)piperidine-1-carboxylate
CID 170718458
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
tert-butyl 2-(4-bromo-3-methylphenyl)pyrrolidine-1-carboxylate
CID 53419960
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 45073984
tert-butyl 2-(5-amino-2-chlorophenyl)pyrrolidine-1-carboxylate
CID 82279498
tert-butyl 2-(3,4-dichloroanilino)pyrrolidine-1-carboxylate
CID 69179669
tert-butyl 2-(3-trimethylsilylphenyl)pyrrolidine-1-carboxylate
CID 71207301
tert-butyl (2S)-2-(2-fluoro-4-pyridinyl)pyrrolidine-1-carboxylate
CID 138979839
tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate
CID 86332501
tert-butyl 2-(4-carbamoylphenyl)pyrrolidine-1-carboxylate
CID 170590736

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate (CID 65142557) is tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate?
The InChIKey is NCWODKJBDADTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2NO2/c1-15(2,3)20-14(19)18-8-4-5-13(18)10-6-7-11(16)12(17)9-10/h6-7,9,13H,4-5,8H2,1-3H3.
What are the key properties of tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate has a molecular weight of 316.23 g/mol, XLogP of 5.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 65142557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).