tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate

C15H20BrNO2 — CID 86332501

IUPACtert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1c1cccc(Br)c1
InChIInChI=1S/C15H20BrNO2/c1-15(2,3)19-14(18)17-9-5-8-13(17)11-6-4-7-12(16)10-11/h4,6-7,10,13H,5,8-9H2,1-3H3/t13-/m1/s1
InChIKeyJNCUUJFKWXBYTB-CYBMUJFWSA-N
MW326.23 g/mol
LogP4.52
Rot. Bonds1

About tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate

tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate (PubChem CID 86332501) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate
PubChem CID86332501
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Nametert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1c1cccc(Br)c1
InChIInChI=1S/C15H20BrNO2/c1-15(2,3)19-14(18)17-9-5-8-13(17)11-6-4-7-12(16)10-11/h4,6-7,10,13H,5,8-9H2,1-3H3/t13-/m1/s1
InChIKeyJNCUUJFKWXBYTB-CYBMUJFWSA-N
XLogP4.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 45073984
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 15189984
tert-butyl 2-(3-trimethylsilylphenyl)pyrrolidine-1-carboxylate
CID 71207301
tert-butyl (2S)-2-(3-cyanophenyl)pyrrolidine-1-carboxylate
CID 91798847
tert-butyl 2-(4-bromo-3-methylphenyl)pyrrolidine-1-carboxylate
CID 53419960
tert-butyl 2-(4-bromo-2-fluorophenyl)pyrrolidine-1-carboxylate
CID 53419955
tert-butyl 2-(3-ethoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 74889513
3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one
CID 54872368
tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
CID 65142557
2-methoxy-2-[3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]acetic acid
CID 69333063

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate (CID 86332501) is tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1c1cccc(Br)c1.
What is the InChIKey of tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate?
The InChIKey is JNCUUJFKWXBYTB-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-15(2,3)19-14(18)17-9-5-8-13(17)11-6-4-7-12(16)10-11/h4,6-7,10,13H,5,8-9H2,1-3H3/t13-/m1/s1.
What are the key properties of tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate has a molecular weight of 326.23 g/mol, XLogP of 4.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 86332501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).