tert-butyl (3R)-3-[[(7-bromoquinazolin-2-yl)amino]methyl]pyrrolidine-1-carboxylate

C18H23BrN4O2 — CID 129273214

IUPACtert-butyl (3R)-3-[[(7-bromoquinazolin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](CNc2ncc3ccc(Br)cc3n2)C1
InChIInChI=1S/C18H23BrN4O2/c1-18(2,3)25-17(24)23-7-6-12(11-23)9-20-16-21-10-13-4-5-14(19)8-15(13)22-16/h4-5,8,10,12H,6-7,9,11H2,1-3H3,(H,20,21,22)/t12-/m1/s1
InChIKeyFSHCUNOWANJDOH-GFCCVEGCSA-N
MW407.31 g/mol
LogP4.06
Rot. Bonds3

About tert-butyl (3R)-3-[[(7-bromoquinazolin-2-yl)amino]methyl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[(7-bromoquinazolin-2-yl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 129273214) has the molecular formula C18H23BrN4O2 and a molecular weight of 407.31 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(7-bromoquinazolin-2-yl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[(7-bromoquinazolin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID129273214
Molecular FormulaC18H23BrN4O2
Molecular Weight407.31 g/mol
Exact Mass406.10
IUPAC Nametert-butyl (3R)-3-[[(7-bromoquinazolin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](CNc2ncc3ccc(Br)cc3n2)C1
InChIInChI=1S/C18H23BrN4O2/c1-18(2,3)25-17(24)23-7-6-12(11-23)9-20-16-21-10-13-4-5-14(19)8-15(13)22-16/h4-5,8,10,12H,6-7,9,11H2,1-3H3,(H,20,21,22)/t12-/m1/s1
InChIKeyFSHCUNOWANJDOH-GFCCVEGCSA-N
XLogP4.06
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.31
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R)-3-[[(7-bromoquinazolin-2-yl)amino]methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-3-[(7-bromoquinazolin-2-yl)methyl]piperidine-1-carboxylate
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tert-butyl 3-[(2,5-dibromoanilino)methyl]piperidine-1-carboxylate
CID 103759205
tert-butyl (3S)-3-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 86329315
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[(7-bromoquinazolin-2-yl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[(7-bromoquinazolin-2-yl)amino]methyl]pyrrolidine-1-carboxylate (CID 129273214) is tert-butyl (3R)-3-[[(7-bromoquinazolin-2-yl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[(7-bromoquinazolin-2-yl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[(7-bromoquinazolin-2-yl)amino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](CNc2ncc3ccc(Br)cc3n2)C1.
What is the InChIKey of tert-butyl (3R)-3-[[(7-bromoquinazolin-2-yl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is FSHCUNOWANJDOH-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H23BrN4O2/c1-18(2,3)25-17(24)23-7-6-12(11-23)9-20-16-21-10-13-4-5-14(19)8-15(13)22-16/h4-5,8,10,12H,6-7,9,11H2,1-3H3,(H,20,21,22)/t12-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[(7-bromoquinazolin-2-yl)amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[[(7-bromoquinazolin-2-yl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 407.31 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[(7-bromoquinazolin-2-yl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 129273214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).