tert-butyl 2-[2-[(4-amino-7-bromoquinolin-3-yl)amino]-2-oxoethyl]pyrrolidine-1-carboxylate

C20H25BrN4O3 — CID 175439472

IUPACtert-butyl 2-[2-[(4-amino-7-bromoquinolin-3-yl)amino]-2-oxoethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CC(=O)Nc1cnc2cc(Br)ccc2c1N
InChIInChI=1S/C20H25BrN4O3/c1-20(2,3)28-19(27)25-8-4-5-13(25)10-17(26)24-16-11-23-15-9-12(21)6-7-14(15)18(16)22/h6-7,9,11,13H,4-5,8,10H2,1-3H3,(H2,22,23)(H,24,26)
InChIKeyWRIYGFYNZGLBLY-UHFFFAOYSA-N
MW449.35 g/mol
LogP4.31
Rot. Bonds3

About tert-butyl 2-[2-[(4-amino-7-bromoquinolin-3-yl)amino]-2-oxoethyl]pyrrolidine-1-carboxylate

tert-butyl 2-[2-[(4-amino-7-bromoquinolin-3-yl)amino]-2-oxoethyl]pyrrolidine-1-carboxylate (PubChem CID 175439472) has the molecular formula C20H25BrN4O3 and a molecular weight of 449.35 g/mol. Its IUPAC name is tert-butyl 2-[2-[(4-amino-7-bromoquinolin-3-yl)amino]-2-oxoethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(4-amino-7-bromoquinolin-3-yl)amino]-2-oxoethyl]pyrrolidine-1-carboxylate
PubChem CID175439472
Molecular FormulaC20H25BrN4O3
Molecular Weight449.35 g/mol
Exact Mass448.11
IUPAC Nametert-butyl 2-[2-[(4-amino-7-bromoquinolin-3-yl)amino]-2-oxoethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CC(=O)Nc1cnc2cc(Br)ccc2c1N
InChIInChI=1S/C20H25BrN4O3/c1-20(2,3)28-19(27)25-8-4-5-13(25)10-17(26)24-16-11-23-15-9-12(21)6-7-14(15)18(16)22/h6-7,9,11,13H,4-5,8,10H2,1-3H3,(H2,22,23)(H,24,26)
InChIKeyWRIYGFYNZGLBLY-UHFFFAOYSA-N
XLogP4.31
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[[(5-bromo-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 67090767
tert-butyl (2S)-2-[(5-bromo-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 97172833
tert-butyl (2R)-2-[[(6-bromo-3-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97172776
tert-butyl (2R)-2-(2-hydrazinyl-2-oxoethyl)piperidine-1-carboxylate
CID 126582665
tert-butyl 2-[(5-bromo-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 71631757
tert-butyl (2R)-2-[(5-bromo-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 15480236
tert-butyl 2-[2-(4-bromophenyl)ethyl]pyrrolidine-1-carboxylate
CID 58185539
tert-butyl (2S)-2-[2-(1-amino-6-bromonaphthalen-2-yl)acetyl]pyrrolidine-1-carboxylate
CID 58427205
tert-butyl (2S)-2-(2-amino-2-oxoethyl)pyrrolidine-1-carboxylate
CID 129403343
tert-butyl (2R)-2-[[(2-bromo-4-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97172784
tert-butyl 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724047
tert-butyl 2-[2-[4-(4-bromophenyl)anilino]ethyl]pyrrolidine-1-carboxylate
CID 160674172

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(4-amino-7-bromoquinolin-3-yl)amino]-2-oxoethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[(4-amino-7-bromoquinolin-3-yl)amino]-2-oxoethyl]pyrrolidine-1-carboxylate (CID 175439472) is tert-butyl 2-[2-[(4-amino-7-bromoquinolin-3-yl)amino]-2-oxoethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[(4-amino-7-bromoquinolin-3-yl)amino]-2-oxoethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[(4-amino-7-bromoquinolin-3-yl)amino]-2-oxoethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CC(=O)Nc1cnc2cc(Br)ccc2c1N.
What is the InChIKey of tert-butyl 2-[2-[(4-amino-7-bromoquinolin-3-yl)amino]-2-oxoethyl]pyrrolidine-1-carboxylate?
The InChIKey is WRIYGFYNZGLBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN4O3/c1-20(2,3)28-19(27)25-8-4-5-13(25)10-17(26)24-16-11-23-15-9-12(21)6-7-14(15)18(16)22/h6-7,9,11,13H,4-5,8,10H2,1-3H3,(H2,22,23)(H,24,26).
What are the key properties of tert-butyl 2-[2-[(4-amino-7-bromoquinolin-3-yl)amino]-2-oxoethyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-[(4-amino-7-bromoquinolin-3-yl)amino]-2-oxoethyl]pyrrolidine-1-carboxylate has a molecular weight of 449.35 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[(4-amino-7-bromoquinolin-3-yl)amino]-2-oxoethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175439472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).