tert-butyl (2R)-2-(2-bromo-5-methoxyphenyl)pyrrolidine-1-carboxylate

C16H22BrNO3 — CID 124634931

IUPACtert-butyl (2R)-2-(2-bromo-5-methoxyphenyl)pyrrolidine-1-carboxylate
SMILESCOc1ccc(Br)c([C@H]2CCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H22BrNO3/c1-16(2,3)21-15(19)18-9-5-6-14(18)12-10-11(20-4)7-8-13(12)17/h7-8,10,14H,5-6,9H2,1-4H3/t14-/m1/s1
InChIKeyLOPMVFDLNSTKCX-CQSZACIVSA-N
MW356.26 g/mol
LogP4.53
Rot. Bonds2

About tert-butyl (2R)-2-(2-bromo-5-methoxyphenyl)pyrrolidine-1-carboxylate

tert-butyl (2R)-2-(2-bromo-5-methoxyphenyl)pyrrolidine-1-carboxylate (PubChem CID 124634931) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is tert-butyl (2R)-2-(2-bromo-5-methoxyphenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(2-bromo-5-methoxyphenyl)pyrrolidine-1-carboxylate
PubChem CID124634931
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Nametert-butyl (2R)-2-(2-bromo-5-methoxyphenyl)pyrrolidine-1-carboxylate
SMILESCOc1ccc(Br)c([C@H]2CCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H22BrNO3/c1-16(2,3)21-15(19)18-9-5-6-14(18)12-10-11(20-4)7-8-13(12)17/h7-8,10,14H,5-6,9H2,1-4H3/t14-/m1/s1
InChIKeyLOPMVFDLNSTKCX-CQSZACIVSA-N
XLogP4.53
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 15189984
tert-butyl (2S)-2-(2-bromo-4-chlorophenyl)pyrrolidine-1-carboxylate
CID 124634924
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-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
CID 144843357
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
tert-butyl 2-[2-[(2-bromo-4-methoxyphenyl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 112748950
tert-butyl 2-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 69191573
tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate
CID 86332501
tert-butyl 2-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 118337502
ditert-butyl 2-(2-bromo-5-methylphenyl)piperazine-1,4-dicarboxylate
CID 171497869
tert-butyl (2R)-2-(2-aminophenyl)pyrrolidine-1-carboxylate
CID 34178068

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(2-bromo-5-methoxyphenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-(2-bromo-5-methoxyphenyl)pyrrolidine-1-carboxylate (CID 124634931) is tert-butyl (2R)-2-(2-bromo-5-methoxyphenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-(2-bromo-5-methoxyphenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-(2-bromo-5-methoxyphenyl)pyrrolidine-1-carboxylate is COc1ccc(Br)c([C@H]2CCCN2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (2R)-2-(2-bromo-5-methoxyphenyl)pyrrolidine-1-carboxylate?
The InChIKey is LOPMVFDLNSTKCX-CQSZACIVSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-16(2,3)21-15(19)18-9-5-6-14(18)12-10-11(20-4)7-8-13(12)17/h7-8,10,14H,5-6,9H2,1-4H3/t14-/m1/s1.
What are the key properties of tert-butyl (2R)-2-(2-bromo-5-methoxyphenyl)pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-(2-bromo-5-methoxyphenyl)pyrrolidine-1-carboxylate has a molecular weight of 356.26 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(2-bromo-5-methoxyphenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 124634931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).