tert-butyl 3-[(6-bromo-1,7-naphthyridin-8-yl)amino]pyrrolidine-1-carboxylate

C17H21BrN4O2 — CID 90387015

IUPACtert-butyl 3-[(6-bromo-1,7-naphthyridin-8-yl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2nc(Br)cc3cccnc23)C1
InChIInChI=1S/C17H21BrN4O2/c1-17(2,3)24-16(23)22-8-6-12(10-22)20-15-14-11(5-4-7-19-14)9-13(18)21-15/h4-5,7,9,12H,6,8,10H2,1-3H3,(H,20,21)
InChIKeyHHLUJQHVHIZXMS-UHFFFAOYSA-N
MW393.29 g/mol
LogP3.81
Rot. Bonds2

About tert-butyl 3-[(6-bromo-1,7-naphthyridin-8-yl)amino]pyrrolidine-1-carboxylate

tert-butyl 3-[(6-bromo-1,7-naphthyridin-8-yl)amino]pyrrolidine-1-carboxylate (PubChem CID 90387015) has the molecular formula C17H21BrN4O2 and a molecular weight of 393.29 g/mol. Its IUPAC name is tert-butyl 3-[(6-bromo-1,7-naphthyridin-8-yl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(6-bromo-1,7-naphthyridin-8-yl)amino]pyrrolidine-1-carboxylate
PubChem CID90387015
Molecular FormulaC17H21BrN4O2
Molecular Weight393.29 g/mol
Exact Mass392.08
IUPAC Nametert-butyl 3-[(6-bromo-1,7-naphthyridin-8-yl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2nc(Br)cc3cccnc23)C1
InChIInChI=1S/C17H21BrN4O2/c1-17(2,3)24-16(23)22-8-6-12(10-22)20-15-14-11(5-4-7-19-14)9-13(18)21-15/h4-5,7,9,12H,6,8,10H2,1-3H3,(H,20,21)
InChIKeyHHLUJQHVHIZXMS-UHFFFAOYSA-N
XLogP3.81
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.29
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71629238
tert-butyl (3S)-3-(pyrimidin-2-ylamino)pyrrolidine-1-carboxylate
CID 71301820
tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 170694011
tert-butyl 3-[(5-bromo-3-methoxypyrazin-2-yl)amino]pyrrolidine-1-carboxylate
CID 167350845
tert-butyl (3R)-3-[[8-(trifluoromethyl)quinolin-5-yl]amino]pyrrolidine-1-carboxylate
CID 156685099
CID 174147997
CID 174147997
tert-butyl (3S)-3-(quinolin-5-ylamino)pyrrolidine-1-carboxylate
CID 156685077
tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71629441
tert-butyl 3-[(6-bromo-2-oxo-1H-pyrazin-3-yl)amino]pyrrolidine-1-carboxylate
CID 167351130
tert-butyl (3S)-3-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 71629236
tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 11150503
tert-butyl (3S)-3-[(2-bromo-4-pyridinyl)methylamino]pyrrolidine-1-carboxylate
CID 71629276

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(6-bromo-1,7-naphthyridin-8-yl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(6-bromo-1,7-naphthyridin-8-yl)amino]pyrrolidine-1-carboxylate (CID 90387015) is tert-butyl 3-[(6-bromo-1,7-naphthyridin-8-yl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(6-bromo-1,7-naphthyridin-8-yl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(6-bromo-1,7-naphthyridin-8-yl)amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2nc(Br)cc3cccnc23)C1.
What is the InChIKey of tert-butyl 3-[(6-bromo-1,7-naphthyridin-8-yl)amino]pyrrolidine-1-carboxylate?
The InChIKey is HHLUJQHVHIZXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O2/c1-17(2,3)24-16(23)22-8-6-12(10-22)20-15-14-11(5-4-7-19-14)9-13(18)21-15/h4-5,7,9,12H,6,8,10H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl 3-[(6-bromo-1,7-naphthyridin-8-yl)amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[(6-bromo-1,7-naphthyridin-8-yl)amino]pyrrolidine-1-carboxylate has a molecular weight of 393.29 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(6-bromo-1,7-naphthyridin-8-yl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90387015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).