tert-butyl 2-[4-(2-bromoacetyl)phenyl]pyrrolidine-1-carboxylate

C17H22BrNO3 — CID 170717202

IUPACtert-butyl 2-[4-(2-bromoacetyl)phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1ccc(C(=O)CBr)cc1
InChIInChI=1S/C17H22BrNO3/c1-17(2,3)22-16(21)19-10-4-5-14(19)12-6-8-13(9-7-12)15(20)11-18/h6-9,14H,4-5,10-11H2,1-3H3
InChIKeyNLDSNCGJKFOAOE-UHFFFAOYSA-N
MW368.27 g/mol
LogP4.34
Rot. Bonds3

About tert-butyl 2-[4-(2-bromoacetyl)phenyl]pyrrolidine-1-carboxylate

tert-butyl 2-[4-(2-bromoacetyl)phenyl]pyrrolidine-1-carboxylate (PubChem CID 170717202) has the molecular formula C17H22BrNO3 and a molecular weight of 368.27 g/mol. Its IUPAC name is tert-butyl 2-[4-(2-bromoacetyl)phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(2-bromoacetyl)phenyl]pyrrolidine-1-carboxylate
PubChem CID170717202
Molecular FormulaC17H22BrNO3
Molecular Weight368.27 g/mol
Exact Mass367.08
IUPAC Nametert-butyl 2-[4-(2-bromoacetyl)phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1ccc(C(=O)CBr)cc1
InChIInChI=1S/C17H22BrNO3/c1-17(2,3)22-16(21)19-10-4-5-14(19)12-6-8-13(9-7-12)15(20)11-18/h6-9,14H,4-5,10-11H2,1-3H3
InChIKeyNLDSNCGJKFOAOE-UHFFFAOYSA-N
XLogP4.34
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 ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421
tert-butyl 2-(4-carbamoylphenyl)pyrrolidine-1-carboxylate
CID 170590736
4-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid
CID 124941221
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
tert-butyl (2R)-2-(4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 11536817
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl 2-(4-bromo-3-methylphenyl)pyrrolidine-1-carboxylate
CID 53419960
tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
CID 65142557
tert-butyl 2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 102106848
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 45073984
tert-butyl 2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724029
5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]pentanoic acid
CID 138460959

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(2-bromoacetyl)phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-(2-bromoacetyl)phenyl]pyrrolidine-1-carboxylate (CID 170717202) is tert-butyl 2-[4-(2-bromoacetyl)phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(2-bromoacetyl)phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(2-bromoacetyl)phenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1ccc(C(=O)CBr)cc1.
What is the InChIKey of tert-butyl 2-[4-(2-bromoacetyl)phenyl]pyrrolidine-1-carboxylate?
The InChIKey is NLDSNCGJKFOAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO3/c1-17(2,3)22-16(21)19-10-4-5-14(19)12-6-8-13(9-7-12)15(20)11-18/h6-9,14H,4-5,10-11H2,1-3H3.
What are the key properties of tert-butyl 2-[4-(2-bromoacetyl)phenyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[4-(2-bromoacetyl)phenyl]pyrrolidine-1-carboxylate has a molecular weight of 368.27 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(2-bromoacetyl)phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 170717202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).