tert-butyl 3-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate

C17H23BrN2O3 — CID 78047404

IUPACtert-butyl 3-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C17H23BrN2O3/c1-17(2,3)23-16(22)20-9-8-12(11-20)10-19-15(21)13-4-6-14(18)7-5-13/h4-7,12H,8-11H2,1-3H3,(H,19,21)
InChIKeyYLUSMEFJVVEPKD-UHFFFAOYSA-N
MW383.29 g/mol
LogP3.44
Rot. Bonds3

About tert-butyl 3-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 78047404) has the molecular formula C17H23BrN2O3 and a molecular weight of 383.29 g/mol. Its IUPAC name is tert-butyl 3-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID78047404
Molecular FormulaC17H23BrN2O3
Molecular Weight383.29 g/mol
Exact Mass382.09
IUPAC Nametert-butyl 3-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C17H23BrN2O3/c1-17(2,3)23-16(22)20-9-8-12(11-20)10-19-15(21)13-4-6-14(18)7-5-13/h4-7,12H,8-11H2,1-3H3,(H,19,21)
InChIKeyYLUSMEFJVVEPKD-UHFFFAOYSA-N
XLogP3.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R)-3-[[(4-chlorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 58748194
tert-butyl 3-[[(4-phenylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71270947
tert-butyl 4-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 2810466
tert-butyl (3R)-3-[[(3-methylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 99854116
tert-butyl (3S)-3-[[2-(4-bromophenyl)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 97057080
tert-butyl (3R)-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylate
CID 58748174
tert-butyl (3S)-3-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylate
CID 69106743
tert-butyl 4-[(4-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355338
tert-butyl (3S)-3-[[benzyl-(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71270769
tert-butyl (3S)-3-[(2-bromoanilino)methyl]pyrrolidine-1-carboxylate
CID 97057064
tert-butyl (3R)-3-(4-bromobenzoyl)pyrrolidine-1-carboxylate
CID 124566348
tert-butyl (3R)-3-[[(2-aminoacetyl)amino]methyl]pyrrolidine-1-carboxylate
CID 96551831

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate (CID 78047404) is tert-butyl 3-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNC(=O)c2ccc(Br)cc2)C1.
What is the InChIKey of tert-butyl 3-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is YLUSMEFJVVEPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O3/c1-17(2,3)23-16(22)20-9-8-12(11-20)10-19-15(21)13-4-6-14(18)7-5-13/h4-7,12H,8-11H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl 3-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 383.29 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 78047404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).