tert-butyl (3R,4R)-3-(aminomethyl)-4-(4-bromophenyl)pyrrolidine-1-carboxylate

C16H23BrN2O2 — CID 57364946

IUPACtert-butyl (3R,4R)-3-(aminomethyl)-4-(4-bromophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CN)[C@H](c2ccc(Br)cc2)C1
InChIInChI=1S/C16H23BrN2O2/c1-16(2,3)21-15(20)19-9-12(8-18)14(10-19)11-4-6-13(17)7-5-11/h4-7,12,14H,8-10,18H2,1-3H3/t12-,14+/m1/s1
InChIKeyVBMYDVCHLWIUSO-OCCSQVGLSA-N
MW355.28 g/mol
LogP3.36
Rot. Bonds2

About tert-butyl (3R,4R)-3-(aminomethyl)-4-(4-bromophenyl)pyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-(aminomethyl)-4-(4-bromophenyl)pyrrolidine-1-carboxylate (PubChem CID 57364946) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-(aminomethyl)-4-(4-bromophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-(aminomethyl)-4-(4-bromophenyl)pyrrolidine-1-carboxylate
PubChem CID57364946
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Nametert-butyl (3R,4R)-3-(aminomethyl)-4-(4-bromophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CN)[C@H](c2ccc(Br)cc2)C1
InChIInChI=1S/C16H23BrN2O2/c1-16(2,3)21-15(20)19-9-12(8-18)14(10-19)11-4-6-13(17)7-5-11/h4-7,12,14H,8-10,18H2,1-3H3/t12-,14+/m1/s1
InChIKeyVBMYDVCHLWIUSO-OCCSQVGLSA-N
XLogP3.36
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(aminomethyl)-4-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 76520753
tert-butyl (3R,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate
CID 98008226
tert-butyl (3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate;hydrochloride
CID 66510823
tert-butyl (3R,4R)-3-(aminomethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 57364947
tert-butyl 3-(aminomethyl)-4-(furan-3-yl)pyrrolidine-1-carboxylate
CID 76520777
(3R,4S)-4-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 44828614
tert-butyl (3S,4R)-4-(4-bromophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 126678374
tert-butyl 4-(4-bromophenyl)-3-hydroxy-5-(hydroxymethyl)piperidine-1-carboxylate
CID 86604434
tert-butyl (3R,4R)-3-(aminomethyl)-4-(2-chlorophenyl)pyrrolidine-1-carboxylate
CID 57364966
tert-butyl (3R,4R)-3-(aminomethyl)-4-(2,5-dichlorophenyl)pyrrolidine-1-carboxylate
CID 57364943
tert-butyl (3S,4S)-3-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 57365020
tert-butyl 3-(4-bromophenyl)-2-sulfanylazetidine-1-carboxylate
CID 175385818

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-(aminomethyl)-4-(4-bromophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-(aminomethyl)-4-(4-bromophenyl)pyrrolidine-1-carboxylate (CID 57364946) is tert-butyl (3R,4R)-3-(aminomethyl)-4-(4-bromophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-(aminomethyl)-4-(4-bromophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-(aminomethyl)-4-(4-bromophenyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](CN)[C@H](c2ccc(Br)cc2)C1.
What is the InChIKey of tert-butyl (3R,4R)-3-(aminomethyl)-4-(4-bromophenyl)pyrrolidine-1-carboxylate?
The InChIKey is VBMYDVCHLWIUSO-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-16(2,3)21-15(20)19-9-12(8-18)14(10-19)11-4-6-13(17)7-5-11/h4-7,12,14H,8-10,18H2,1-3H3/t12-,14+/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-(aminomethyl)-4-(4-bromophenyl)pyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3-(aminomethyl)-4-(4-bromophenyl)pyrrolidine-1-carboxylate has a molecular weight of 355.28 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-(aminomethyl)-4-(4-bromophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 57364946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).