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

C16H20BrCl2NO2 — CID 57372185

IUPACtert-butyl (3S,4R)-3-(bromomethyl)-4-(2,3-dichlorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CBr)[C@H](c2cccc(Cl)c2Cl)C1
InChIInChI=1S/C16H20BrCl2NO2/c1-16(2,3)22-15(21)20-8-10(7-17)12(9-20)11-5-4-6-13(18)14(11)19/h4-6,10,12H,7-9H2,1-3H3/t10-,12-/m1/s1
InChIKeyQCASZEISMMKBTH-ZYHUDNBSSA-N
MW409.15 g/mol
LogP5.34
Rot. Bonds2

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

tert-butyl (3S,4R)-3-(bromomethyl)-4-(2,3-dichlorophenyl)pyrrolidine-1-carboxylate (PubChem CID 57372185) has the molecular formula C16H20BrCl2NO2 and a molecular weight of 409.15 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-(bromomethyl)-4-(2,3-dichlorophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-(bromomethyl)-4-(2,3-dichlorophenyl)pyrrolidine-1-carboxylate
PubChem CID57372185
Molecular FormulaC16H20BrCl2NO2
Molecular Weight409.15 g/mol
Exact Mass407.01
IUPAC Nametert-butyl (3S,4R)-3-(bromomethyl)-4-(2,3-dichlorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CBr)[C@H](c2cccc(Cl)c2Cl)C1
InChIInChI=1S/C16H20BrCl2NO2/c1-16(2,3)22-15(21)20-8-10(7-17)12(9-20)11-5-4-6-13(18)14(11)19/h4-6,10,12H,7-9H2,1-3H3/t10-,12-/m1/s1
InChIKeyQCASZEISMMKBTH-ZYHUDNBSSA-N
XLogP5.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.15
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-(bromomethyl)-4-(2,3-dichlorophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-(bromomethyl)-4-(2,3-dichlorophenyl)pyrrolidine-1-carboxylate (CID 57372185) is tert-butyl (3S,4R)-3-(bromomethyl)-4-(2,3-dichlorophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-(bromomethyl)-4-(2,3-dichlorophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-(bromomethyl)-4-(2,3-dichlorophenyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](CBr)[C@H](c2cccc(Cl)c2Cl)C1.
What is the InChIKey of tert-butyl (3S,4R)-3-(bromomethyl)-4-(2,3-dichlorophenyl)pyrrolidine-1-carboxylate?
The InChIKey is QCASZEISMMKBTH-ZYHUDNBSSA-N. The full InChI is InChI=1S/C16H20BrCl2NO2/c1-16(2,3)22-15(21)20-8-10(7-17)12(9-20)11-5-4-6-13(18)14(11)19/h4-6,10,12H,7-9H2,1-3H3/t10-,12-/m1/s1.
What are the key properties of tert-butyl (3S,4R)-3-(bromomethyl)-4-(2,3-dichlorophenyl)pyrrolidine-1-carboxylate?
tert-butyl (3S,4R)-3-(bromomethyl)-4-(2,3-dichlorophenyl)pyrrolidine-1-carboxylate has a molecular weight of 409.15 g/mol, XLogP of 5.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-(bromomethyl)-4-(2,3-dichlorophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 57372185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).