tert-butyl 3-(5-bromo-3-methyltriazole-4-carbonyl)pyrrolidine-1-carboxylate

C13H19BrN4O3 — CID 107092128

IUPACtert-butyl 3-(5-bromo-3-methyltriazole-4-carbonyl)pyrrolidine-1-carboxylate
SMILESCn1nnc(Br)c1C(=O)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H19BrN4O3/c1-13(2,3)21-12(20)18-6-5-8(7-18)10(19)9-11(14)15-16-17(9)4/h8H,5-7H2,1-4H3
InChIKeyIBCYDKNSCJMMCD-UHFFFAOYSA-N
MW359.22 g/mol
LogP2.02
Rot. Bonds2

About tert-butyl 3-(5-bromo-3-methyltriazole-4-carbonyl)pyrrolidine-1-carboxylate

tert-butyl 3-(5-bromo-3-methyltriazole-4-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 107092128) has the molecular formula C13H19BrN4O3 and a molecular weight of 359.22 g/mol. Its IUPAC name is tert-butyl 3-(5-bromo-3-methyltriazole-4-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-bromo-3-methyltriazole-4-carbonyl)pyrrolidine-1-carboxylate
PubChem CID107092128
Molecular FormulaC13H19BrN4O3
Molecular Weight359.22 g/mol
Exact Mass358.06
IUPAC Nametert-butyl 3-(5-bromo-3-methyltriazole-4-carbonyl)pyrrolidine-1-carboxylate
SMILESCn1nnc(Br)c1C(=O)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H19BrN4O3/c1-13(2,3)21-12(20)18-6-5-8(7-18)10(19)9-11(14)15-16-17(9)4/h8H,5-7H2,1-4H3
InChIKeyIBCYDKNSCJMMCD-UHFFFAOYSA-N
XLogP2.02
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-(4-chloro-1-methylpyrazole-5-carbonyl)pyrrolidine-1-carboxylate
CID 107092100
tert-butyl (3R)-3-(4-bromobenzoyl)pyrrolidine-1-carboxylate
CID 124566348
tert-butyl 3-(2-methylpyrazole-3-carbonyl)pyrrolidine-1-carboxylate
CID 107091980
tert-butyl 3-(1-methylpyrazole-3-carbonyl)pyrrolidine-1-carboxylate
CID 107092126
tert-butyl 3-(2,6-difluorobenzoyl)pyrrolidine-1-carboxylate
CID 107091983
tert-butyl (3R)-3-oxaldehydoylpyrrolidine-1-carboxylate
CID 171085787
tert-butyl 3-(nitrosocarbamoyl)pyrrolidine-1-carboxylate
CID 175135124
tert-butyl 3-[(2-bromo-6-methyl-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate
CID 163387197
tert-butyl 3-(cyclooctene-1-carbonyl)pyrrolidine-1-carboxylate
CID 107092130
tert-butyl 3-(5-methoxypyridine-3-carbonyl)pyrrolidine-1-carboxylate
CID 107092066
2-(azepan-1-yl)-1-(5-bromo-3-methyltriazol-4-yl)-2-methylpropan-1-one
CID 106461615
tert-butyl 3-(4-hydroxypiperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 129314371

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-bromo-3-methyltriazole-4-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(5-bromo-3-methyltriazole-4-carbonyl)pyrrolidine-1-carboxylate (CID 107092128) is tert-butyl 3-(5-bromo-3-methyltriazole-4-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-bromo-3-methyltriazole-4-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(5-bromo-3-methyltriazole-4-carbonyl)pyrrolidine-1-carboxylate is Cn1nnc(Br)c1C(=O)C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(5-bromo-3-methyltriazole-4-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is IBCYDKNSCJMMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O3/c1-13(2,3)21-12(20)18-6-5-8(7-18)10(19)9-11(14)15-16-17(9)4/h8H,5-7H2,1-4H3.
What are the key properties of tert-butyl 3-(5-bromo-3-methyltriazole-4-carbonyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(5-bromo-3-methyltriazole-4-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 359.22 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-bromo-3-methyltriazole-4-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 107092128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).