tert-butyl 2-(4-bromo-3-methylphenyl)pyrrolidine-1-carboxylate

C16H22BrNO2 — CID 53419960

IUPACtert-butyl 2-(4-bromo-3-methylphenyl)pyrrolidine-1-carboxylate
SMILESCc1cc(C2CCCN2C(=O)OC(C)(C)C)ccc1Br
InChIInChI=1S/C16H22BrNO2/c1-11-10-12(7-8-13(11)17)14-6-5-9-18(14)15(19)20-16(2,3)4/h7-8,10,14H,5-6,9H2,1-4H3
InChIKeyVQDKQGKKKXBVMS-UHFFFAOYSA-N
MW340.26 g/mol
LogP4.83
Rot. Bonds1

About tert-butyl 2-(4-bromo-3-methylphenyl)pyrrolidine-1-carboxylate

tert-butyl 2-(4-bromo-3-methylphenyl)pyrrolidine-1-carboxylate (PubChem CID 53419960) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is tert-butyl 2-(4-bromo-3-methylphenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-bromo-3-methylphenyl)pyrrolidine-1-carboxylate
PubChem CID53419960
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Nametert-butyl 2-(4-bromo-3-methylphenyl)pyrrolidine-1-carboxylate
SMILESCc1cc(C2CCCN2C(=O)OC(C)(C)C)ccc1Br
InChIInChI=1S/C16H22BrNO2/c1-11-10-12(7-8-13(11)17)14-6-5-9-18(14)15(19)20-16(2,3)4/h7-8,10,14H,5-6,9H2,1-4H3
InChIKeyVQDKQGKKKXBVMS-UHFFFAOYSA-N
XLogP4.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate
CID 86332501
tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
CID 65142557
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 45073984
tert-butyl (2S)-2-(2-fluoro-4-pyridinyl)pyrrolidine-1-carboxylate
CID 138979839
tert-butyl 2-[4-(2-bromoacetyl)phenyl]pyrrolidine-1-carboxylate
CID 170717202
tert-butyl (2R)-2-(2-bromo-5-methoxyphenyl)pyrrolidine-1-carboxylate
CID 124634931
4-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid
CID 124941221
tert-butyl 2-(4-carbamoylphenyl)pyrrolidine-1-carboxylate
CID 170590736
tert-butyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 15189984

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-bromo-3-methylphenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(4-bromo-3-methylphenyl)pyrrolidine-1-carboxylate (CID 53419960) is tert-butyl 2-(4-bromo-3-methylphenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-bromo-3-methylphenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(4-bromo-3-methylphenyl)pyrrolidine-1-carboxylate is Cc1cc(C2CCCN2C(=O)OC(C)(C)C)ccc1Br.
What is the InChIKey of tert-butyl 2-(4-bromo-3-methylphenyl)pyrrolidine-1-carboxylate?
The InChIKey is VQDKQGKKKXBVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-11-10-12(7-8-13(11)17)14-6-5-9-18(14)15(19)20-16(2,3)4/h7-8,10,14H,5-6,9H2,1-4H3.
What are the key properties of tert-butyl 2-(4-bromo-3-methylphenyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(4-bromo-3-methylphenyl)pyrrolidine-1-carboxylate has a molecular weight of 340.26 g/mol, XLogP of 4.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-bromo-3-methylphenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 53419960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).