tert-butyl 2-[(4-bromophenyl)methyl]-2-(cyclopropanecarbonyl)pyrrolidine-1-carboxylate

C20H26BrNO3 — CID 69195245

IUPACtert-butyl 2-[(4-bromophenyl)methyl]-2-(cyclopropanecarbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1(Cc1ccc(Br)cc1)C(=O)C1CC1
InChIInChI=1S/C20H26BrNO3/c1-19(2,3)25-18(24)22-12-4-11-20(22,17(23)15-7-8-15)13-14-5-9-16(21)10-6-14/h5-6,9-10,15H,4,7-8,11-13H2,1-3H3
InChIKeyJHHNNGDXKFIGDF-UHFFFAOYSA-N
MW408.34 g/mol
LogP4.74
Rot. Bonds4

About tert-butyl 2-[(4-bromophenyl)methyl]-2-(cyclopropanecarbonyl)pyrrolidine-1-carboxylate

tert-butyl 2-[(4-bromophenyl)methyl]-2-(cyclopropanecarbonyl)pyrrolidine-1-carboxylate (PubChem CID 69195245) has the molecular formula C20H26BrNO3 and a molecular weight of 408.34 g/mol. Its IUPAC name is tert-butyl 2-[(4-bromophenyl)methyl]-2-(cyclopropanecarbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-bromophenyl)methyl]-2-(cyclopropanecarbonyl)pyrrolidine-1-carboxylate
PubChem CID69195245
Molecular FormulaC20H26BrNO3
Molecular Weight408.34 g/mol
Exact Mass407.11
IUPAC Nametert-butyl 2-[(4-bromophenyl)methyl]-2-(cyclopropanecarbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1(Cc1ccc(Br)cc1)C(=O)C1CC1
InChIInChI=1S/C20H26BrNO3/c1-19(2,3)25-18(24)22-12-4-11-20(22,17(23)15-7-8-15)13-14-5-9-16(21)10-6-14/h5-6,9-10,15H,4,7-8,11-13H2,1-3H3
InChIKeyJHHNNGDXKFIGDF-UHFFFAOYSA-N
XLogP4.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-bromophenyl)methyl]-2-(cyclopropanecarbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(4-bromophenyl)methyl]-2-(cyclopropanecarbonyl)pyrrolidine-1-carboxylate (CID 69195245) is tert-butyl 2-[(4-bromophenyl)methyl]-2-(cyclopropanecarbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-bromophenyl)methyl]-2-(cyclopropanecarbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-bromophenyl)methyl]-2-(cyclopropanecarbonyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1(Cc1ccc(Br)cc1)C(=O)C1CC1.
What is the InChIKey of tert-butyl 2-[(4-bromophenyl)methyl]-2-(cyclopropanecarbonyl)pyrrolidine-1-carboxylate?
The InChIKey is JHHNNGDXKFIGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrNO3/c1-19(2,3)25-18(24)22-12-4-11-20(22,17(23)15-7-8-15)13-14-5-9-16(21)10-6-14/h5-6,9-10,15H,4,7-8,11-13H2,1-3H3.
What are the key properties of tert-butyl 2-[(4-bromophenyl)methyl]-2-(cyclopropanecarbonyl)pyrrolidine-1-carboxylate?
tert-butyl 2-[(4-bromophenyl)methyl]-2-(cyclopropanecarbonyl)pyrrolidine-1-carboxylate has a molecular weight of 408.34 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-bromophenyl)methyl]-2-(cyclopropanecarbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 69195245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).