tert-butyl 3-(2-bromo-5-methoxyanilino)pyrrolidine-1-carboxylate

C16H23BrN2O3 — CID 103820985

IUPACtert-butyl 3-(2-bromo-5-methoxyanilino)pyrrolidine-1-carboxylate
SMILESCOc1ccc(Br)c(NC2CCN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C16H23BrN2O3/c1-16(2,3)22-15(20)19-8-7-11(10-19)18-14-9-12(21-4)5-6-13(14)17/h5-6,9,11,18H,7-8,10H2,1-4H3
InChIKeyXTBOGMLJAWCOLL-UHFFFAOYSA-N
MW371.28 g/mol
LogP3.88
Rot. Bonds3

About tert-butyl 3-(2-bromo-5-methoxyanilino)pyrrolidine-1-carboxylate

tert-butyl 3-(2-bromo-5-methoxyanilino)pyrrolidine-1-carboxylate (PubChem CID 103820985) has the molecular formula C16H23BrN2O3 and a molecular weight of 371.28 g/mol. Its IUPAC name is tert-butyl 3-(2-bromo-5-methoxyanilino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-bromo-5-methoxyanilino)pyrrolidine-1-carboxylate
PubChem CID103820985
Molecular FormulaC16H23BrN2O3
Molecular Weight371.28 g/mol
Exact Mass370.09
IUPAC Nametert-butyl 3-(2-bromo-5-methoxyanilino)pyrrolidine-1-carboxylate
SMILESCOc1ccc(Br)c(NC2CCN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C16H23BrN2O3/c1-16(2,3)22-15(20)19-8-7-11(10-19)18-14-9-12(21-4)5-6-13(14)17/h5-6,9,11,18H,7-8,10H2,1-4H3
InChIKeyXTBOGMLJAWCOLL-UHFFFAOYSA-N
XLogP3.88
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 11150503
tert-butyl 4-[2-bromo-5-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 114042668
tert-butyl (3S)-3-(2-bromoanilino)piperidine-1-carboxylate
CID 97056734
2-bromo-N-cyclopropyl-5-methoxyaniline
CID 103439281
tert-butyl N-[4-methoxy-2-[(1-methylpyrrolidin-3-yl)amino]phenyl]carbamate
CID 107239677
tert-butyl 4-(3-methoxyanilino)piperidine-1-carboxylate
CID 22557965
tert-butyl 3-[2-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate
CID 103820804
tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71629441
tert-butyl 3-(3-fluoro-4-methoxyanilino)pyrrolidine-1-carboxylate
CID 103817894
tert-butyl 3-(4-bromo-2-methylanilino)piperidine-1-carboxylate
CID 103648700
tert-butyl 3-(5-bromo-2,4-difluoroanilino)azetidine-1-carboxylate
CID 102852789
tert-butyl (3S)-3-(4-fluoroanilino)pyrrolidine-1-carboxylate
CID 97056055

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-bromo-5-methoxyanilino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-bromo-5-methoxyanilino)pyrrolidine-1-carboxylate (CID 103820985) is tert-butyl 3-(2-bromo-5-methoxyanilino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-bromo-5-methoxyanilino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-bromo-5-methoxyanilino)pyrrolidine-1-carboxylate is COc1ccc(Br)c(NC2CCN(C(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of tert-butyl 3-(2-bromo-5-methoxyanilino)pyrrolidine-1-carboxylate?
The InChIKey is XTBOGMLJAWCOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O3/c1-16(2,3)22-15(20)19-8-7-11(10-19)18-14-9-12(21-4)5-6-13(14)17/h5-6,9,11,18H,7-8,10H2,1-4H3.
What are the key properties of tert-butyl 3-(2-bromo-5-methoxyanilino)pyrrolidine-1-carboxylate?
tert-butyl 3-(2-bromo-5-methoxyanilino)pyrrolidine-1-carboxylate has a molecular weight of 371.28 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-bromo-5-methoxyanilino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 103820985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).