tert-butyl 3-(3-bromo-5-methylphenyl)pyrrolidine-1-carboxylate

C16H22BrNO2 — CID 169498844

IUPACtert-butyl 3-(3-bromo-5-methylphenyl)pyrrolidine-1-carboxylate
SMILESCc1cc(Br)cc(C2CCN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C16H22BrNO2/c1-11-7-13(9-14(17)8-11)12-5-6-18(10-12)15(19)20-16(2,3)4/h7-9,12H,5-6,10H2,1-4H3
InChIKeyZNGMERIUMFUEMT-UHFFFAOYSA-N
MW340.26 g/mol
LogP4.48
Rot. Bonds1

About tert-butyl 3-(3-bromo-5-methylphenyl)pyrrolidine-1-carboxylate

tert-butyl 3-(3-bromo-5-methylphenyl)pyrrolidine-1-carboxylate (PubChem CID 169498844) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is tert-butyl 3-(3-bromo-5-methylphenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-bromo-5-methylphenyl)pyrrolidine-1-carboxylate
PubChem CID169498844
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Nametert-butyl 3-(3-bromo-5-methylphenyl)pyrrolidine-1-carboxylate
SMILESCc1cc(Br)cc(C2CCN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C16H22BrNO2/c1-11-7-13(9-14(17)8-11)12-5-6-18(10-12)15(19)20-16(2,3)4/h7-9,12H,5-6,10H2,1-4H3
InChIKeyZNGMERIUMFUEMT-UHFFFAOYSA-N
XLogP4.48
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 ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 4-(3-bromo-5-methylphenyl)-3-methylpiperidine-1-carboxylate
CID 172993588
tert-butyl 3-(2,6-dimethyl-4-pyridinyl)pyrrolidine-1-carboxylate
CID 135135114
tert-butyl 3-(4-methoxy-3,5-dimethylphenyl)pyrrolidine-1-carboxylate
CID 169498563
tert-butyl 3-(3,4,5-trichlorophenyl)pyrrolidine-1-carboxylate
CID 169498313
3-methyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 162396091
tert-butyl (3S,4S)-4-(3,5-dimethylphenyl)-3-hydroxypiperidine-1-carboxylate
CID 95566713
tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate
CID 169495150
tert-butyl (3S)-3-(4-bromo-2-hydroxyphenyl)pyrrolidine-1-carboxylate
CID 59428430
tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206
tert-butyl (3R,4S)-3-amino-4-(3,5-dimethylphenyl)piperidine-1-carboxylate
CID 95566717
tert-butyl 3-(4-bromo-2,3,5,6-tetradeuteriophenyl)piperidine-1-carboxylate
CID 162467774
tert-butyl (3S,4S)-3-amino-4-(3,5-dimethylphenyl)piperidine-1-carboxylate
CID 95566719

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-bromo-5-methylphenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-bromo-5-methylphenyl)pyrrolidine-1-carboxylate (CID 169498844) is tert-butyl 3-(3-bromo-5-methylphenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-bromo-5-methylphenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-bromo-5-methylphenyl)pyrrolidine-1-carboxylate is Cc1cc(Br)cc(C2CCN(C(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of tert-butyl 3-(3-bromo-5-methylphenyl)pyrrolidine-1-carboxylate?
The InChIKey is ZNGMERIUMFUEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-11-7-13(9-14(17)8-11)12-5-6-18(10-12)15(19)20-16(2,3)4/h7-9,12H,5-6,10H2,1-4H3.
What are the key properties of tert-butyl 3-(3-bromo-5-methylphenyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(3-bromo-5-methylphenyl)pyrrolidine-1-carboxylate has a molecular weight of 340.26 g/mol, XLogP of 4.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-bromo-5-methylphenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 169498844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).