tert-butyl (2R,4R)-2-(4-bromo-3-fluorophenyl)-4-methylpyrrolidine-1-carboxylate

C16H21BrFNO2 — CID 170717713

IUPACtert-butyl (2R,4R)-2-(4-bromo-3-fluorophenyl)-4-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1C[C@H](c2ccc(Br)c(F)c2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H21BrFNO2/c1-10-7-14(11-5-6-12(17)13(18)8-11)19(9-10)15(20)21-16(2,3)4/h5-6,8,10,14H,7,9H2,1-4H3/t10-,14-/m1/s1
InChIKeyZYRMDYQJLPEKEB-QMTHXVAHSA-N
MW358.25 g/mol
LogP4.91
Rot. Bonds1

About tert-butyl (2R,4R)-2-(4-bromo-3-fluorophenyl)-4-methylpyrrolidine-1-carboxylate

tert-butyl (2R,4R)-2-(4-bromo-3-fluorophenyl)-4-methylpyrrolidine-1-carboxylate (PubChem CID 170717713) has the molecular formula C16H21BrFNO2 and a molecular weight of 358.25 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-(4-bromo-3-fluorophenyl)-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-2-(4-bromo-3-fluorophenyl)-4-methylpyrrolidine-1-carboxylate
PubChem CID170717713
Molecular FormulaC16H21BrFNO2
Molecular Weight358.25 g/mol
Exact Mass357.07
IUPAC Nametert-butyl (2R,4R)-2-(4-bromo-3-fluorophenyl)-4-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1C[C@H](c2ccc(Br)c(F)c2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H21BrFNO2/c1-10-7-14(11-5-6-12(17)13(18)8-11)19(9-10)15(20)21-16(2,3)4/h5-6,8,10,14H,7,9H2,1-4H3/t10-,14-/m1/s1
InChIKeyZYRMDYQJLPEKEB-QMTHXVAHSA-N
XLogP4.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.25
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 56596485
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CID 11983730
N-Boc-5-bromoisoindoline
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tert-butyl N-[(4-bromophenyl)methyl]-N-methylcarbamate
CID 59166082
US11078186, Example 4
CID 134498594
US11078186, Example 1
CID 134498612
4-(4-Bromobenzyl)piperazine, N1-BOC protected
CID 2795519
(R)-tert-Butyl (1-(4-bromophenyl)ethyl)carbamate
CID 52987808
(S)-tert-Butyl (1-(4-bromophenyl)ethyl)carbamate
CID 56973617
Tert-butyl 2-(4-bromophenyl)-4-oxopyrrolidine-1-carboxylate
CID 85366585
Tert-butyl 4-(4-bromo-2-fluorophenyl)piperidine-1-carboxylate
CID 156636338
Tert-butyl 3-[(4-bromophenyl)methyl]pyrrolidine-1-carboxylate
CID 165935229

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-(4-bromo-3-fluorophenyl)-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-2-(4-bromo-3-fluorophenyl)-4-methylpyrrolidine-1-carboxylate (CID 170717713) is tert-butyl (2R,4R)-2-(4-bromo-3-fluorophenyl)-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-2-(4-bromo-3-fluorophenyl)-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-2-(4-bromo-3-fluorophenyl)-4-methylpyrrolidine-1-carboxylate is C[C@@H]1C[C@H](c2ccc(Br)c(F)c2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2R,4R)-2-(4-bromo-3-fluorophenyl)-4-methylpyrrolidine-1-carboxylate?
The InChIKey is ZYRMDYQJLPEKEB-QMTHXVAHSA-N. The full InChI is InChI=1S/C16H21BrFNO2/c1-10-7-14(11-5-6-12(17)13(18)8-11)19(9-10)15(20)21-16(2,3)4/h5-6,8,10,14H,7,9H2,1-4H3/t10-,14-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-2-(4-bromo-3-fluorophenyl)-4-methylpyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-2-(4-bromo-3-fluorophenyl)-4-methylpyrrolidine-1-carboxylate has a molecular weight of 358.25 g/mol, XLogP of 4.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-2-(4-bromo-3-fluorophenyl)-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 170717713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).