tert-butyl 3-(3,4,5-trichlorophenyl)pyrrolidine-1-carboxylate

C15H18Cl3NO2 — CID 169498313

IUPACtert-butyl 3-(3,4,5-trichlorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(Cl)c(Cl)c(Cl)c2)C1
InChIInChI=1S/C15H18Cl3NO2/c1-15(2,3)21-14(20)19-5-4-9(8-19)10-6-11(16)13(18)12(17)7-10/h6-7,9H,4-5,8H2,1-3H3
InChIKeyIPWHWOSGZSQGQD-UHFFFAOYSA-N
MW350.67 g/mol
LogP5.37
Rot. Bonds1

About tert-butyl 3-(3,4,5-trichlorophenyl)pyrrolidine-1-carboxylate

tert-butyl 3-(3,4,5-trichlorophenyl)pyrrolidine-1-carboxylate (PubChem CID 169498313) has the molecular formula C15H18Cl3NO2 and a molecular weight of 350.67 g/mol. Its IUPAC name is tert-butyl 3-(3,4,5-trichlorophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3,4,5-trichlorophenyl)pyrrolidine-1-carboxylate
PubChem CID169498313
Molecular FormulaC15H18Cl3NO2
Molecular Weight350.67 g/mol
Exact Mass349.04
IUPAC Nametert-butyl 3-(3,4,5-trichlorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(Cl)c(Cl)c(Cl)c2)C1
InChIInChI=1S/C15H18Cl3NO2/c1-15(2,3)21-14(20)19-5-4-9(8-19)10-6-11(16)13(18)12(17)7-10/h6-7,9H,4-5,8H2,1-3H3
InChIKeyIPWHWOSGZSQGQD-UHFFFAOYSA-N
XLogP5.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.67
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(3-chloro-5-methoxyphenyl)pyrrolidine-1-carboxylate
CID 169498875
tert-butyl 3-(2,6-dimethyl-4-pyridinyl)pyrrolidine-1-carboxylate
CID 135135114
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
tert-butyl 3-(4-methoxy-3,5-dimethylphenyl)pyrrolidine-1-carboxylate
CID 169498563
tert-butyl 3-(3-bromo-5-methylphenyl)pyrrolidine-1-carboxylate
CID 169498844
tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate
CID 169495150
tert-butyl 3-(5-chloro-2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 169498666
tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206
tert-butyl 3-(2-chloro-5-methoxyphenyl)pyrrolidine-1-carboxylate
CID 169498413
tert-butyl 3-[4-(methylamino)phenyl]pyrrolidine-1-carboxylate
CID 58315636
tert-butyl 3-[4-(dimethylamino)phenyl]pyrrolidine-1-carboxylate
CID 151030118
tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 169498216

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,4,5-trichlorophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3,4,5-trichlorophenyl)pyrrolidine-1-carboxylate (CID 169498313) is tert-butyl 3-(3,4,5-trichlorophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3,4,5-trichlorophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3,4,5-trichlorophenyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(Cl)c(Cl)c(Cl)c2)C1.
What is the InChIKey of tert-butyl 3-(3,4,5-trichlorophenyl)pyrrolidine-1-carboxylate?
The InChIKey is IPWHWOSGZSQGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl3NO2/c1-15(2,3)21-14(20)19-5-4-9(8-19)10-6-11(16)13(18)12(17)7-10/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of tert-butyl 3-(3,4,5-trichlorophenyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(3,4,5-trichlorophenyl)pyrrolidine-1-carboxylate has a molecular weight of 350.67 g/mol, XLogP of 5.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,4,5-trichlorophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 169498313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).