tert-butyl 3-[2-(3-bromophenyl)acetyl]pyrrolidine-1-carboxylate

C17H22BrNO3 — CID 107091887

IUPACtert-butyl 3-[2-(3-bromophenyl)acetyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Cc2cccc(Br)c2)C1
InChIInChI=1S/C17H22BrNO3/c1-17(2,3)22-16(21)19-8-7-13(11-19)15(20)10-12-5-4-6-14(18)9-12/h4-6,9,13H,7-8,10-11H2,1-3H3
InChIKeyXODUTFYLRYDNNU-UHFFFAOYSA-N
MW368.27 g/mol
LogP3.82
Rot. Bonds3

About tert-butyl 3-[2-(3-bromophenyl)acetyl]pyrrolidine-1-carboxylate

tert-butyl 3-[2-(3-bromophenyl)acetyl]pyrrolidine-1-carboxylate (PubChem CID 107091887) has the molecular formula C17H22BrNO3 and a molecular weight of 368.27 g/mol. Its IUPAC name is tert-butyl 3-[2-(3-bromophenyl)acetyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(3-bromophenyl)acetyl]pyrrolidine-1-carboxylate
PubChem CID107091887
Molecular FormulaC17H22BrNO3
Molecular Weight368.27 g/mol
Exact Mass367.08
IUPAC Nametert-butyl 3-[2-(3-bromophenyl)acetyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Cc2cccc(Br)c2)C1
InChIInChI=1S/C17H22BrNO3/c1-17(2,3)22-16(21)19-8-7-13(11-19)15(20)10-12-5-4-6-14(18)9-12/h4-6,9,13H,7-8,10-11H2,1-3H3
InChIKeyXODUTFYLRYDNNU-UHFFFAOYSA-N
XLogP3.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(2-pyridin-3-ylacetyl)pyrrolidine-1-carboxylate
CID 107092081
tert-butyl (3R)-3-[(3-bromophenyl)methylamino]pyrrolidine-1-carboxylate
CID 96951609
tert-butyl 3-[2-(3-chloro-4-fluorophenyl)acetyl]pyrrolidine-1-carboxylate
CID 107092124
tert-butyl 3-[2-(2-bromo-5-fluorophenyl)acetyl]pyrrolidine-1-carboxylate
CID 107091938
tert-butyl 3-[2-(2-methylphenyl)acetyl]pyrrolidine-1-carboxylate
CID 107091890
tert-butyl 4-[(3-bromophenyl)methylamino]piperidine-1-carboxylate;ethane
CID 143006069
tert-butyl (3S)-3-[(3-bromophenyl)methyl]-4-oxopiperidine-1-carboxylate
CID 124678845
tert-butyl 4-(3-bromobenzoyl)piperidine-1-carboxylate
CID 171314862
tert-butyl (3R)-3-[(3-bromophenyl)methylamino]piperidine-1-carboxylate
CID 53256485
(3S,4S)-4-[(3-bromophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 51440735
(3R,4S)-4-[(3-bromophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 51440731
tert-butyl 3-[2-(2,5-dimethylphenyl)acetyl]pyrrolidine-1-carboxylate
CID 107091898

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(3-bromophenyl)acetyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(3-bromophenyl)acetyl]pyrrolidine-1-carboxylate (CID 107091887) is tert-butyl 3-[2-(3-bromophenyl)acetyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(3-bromophenyl)acetyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(3-bromophenyl)acetyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)Cc2cccc(Br)c2)C1.
What is the InChIKey of tert-butyl 3-[2-(3-bromophenyl)acetyl]pyrrolidine-1-carboxylate?
The InChIKey is XODUTFYLRYDNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO3/c1-17(2,3)22-16(21)19-8-7-13(11-19)15(20)10-12-5-4-6-14(18)9-12/h4-6,9,13H,7-8,10-11H2,1-3H3.
What are the key properties of tert-butyl 3-[2-(3-bromophenyl)acetyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[2-(3-bromophenyl)acetyl]pyrrolidine-1-carboxylate has a molecular weight of 368.27 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(3-bromophenyl)acetyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107091887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).