tert-butyl (1R,2S,5S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate

C15H18BrN3O4 — CID 126623532

IUPACtert-butyl (1R,2S,5S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2O[C@@H]2[C@H]1C(=O)Nc1cccc(Br)n1
InChIInChI=1S/C15H18BrN3O4/c1-15(2,3)23-14(21)19-7-8-12(22-8)11(19)13(20)18-10-6-4-5-9(16)17-10/h4-6,8,11-12H,7H2,1-3H3,(H,17,18,20)/t8-,11-,12-/m0/s1
InChIKeyYCIRFQAKJONHCS-UWJYBYFXSA-N
MW384.23 g/mol
LogP2.17
Rot. Bonds2

About tert-butyl (1R,2S,5S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1R,2S,5S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 126623532) has the molecular formula C15H18BrN3O4 and a molecular weight of 384.23 g/mol. Its IUPAC name is tert-butyl (1R,2S,5S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S,5S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID126623532
Molecular FormulaC15H18BrN3O4
Molecular Weight384.23 g/mol
Exact Mass383.05
IUPAC Nametert-butyl (1R,2S,5S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2O[C@@H]2[C@H]1C(=O)Nc1cccc(Br)n1
InChIInChI=1S/C15H18BrN3O4/c1-15(2,3)23-14(21)19-7-8-12(22-8)11(19)13(20)18-10-6-4-5-9(16)17-10/h4-6,8,11-12H,7H2,1-3H3,(H,17,18,20)/t8-,11-,12-/m0/s1
InChIKeyYCIRFQAKJONHCS-UWJYBYFXSA-N
XLogP2.17
TPSA84.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.23
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (1R,2S,5S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylate
CID 135360717
tert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylate
CID 126643499
tert-butyl (1S,2S,5R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 126628845
tert-butyl (3S)-5-(aminomethyl)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 126653827
2-O-benzyl 3-O-tert-butyl (2S,5R)-6-oxa-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 118241547
tert-butyl (2S,4S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pyrrolidine-1-carboxylate
CID 166558863
tert-butyl N-[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-N-methylcarbamate
CID 130300245
tert-butyl (2R)-4-(6-bromo-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 86329596
tert-butyl 4-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate
CID 126615712
tert-butyl N-[(2S)-1-[(6-bromo-2-pyridinyl)amino]-1-oxopropan-2-yl]carbamate
CID 130325015
tert-butyl (2R,3S)-3-(4-bromophenyl)-2-(quinolin-8-ylcarbamoyl)azetidine-1-carboxylate
CID 176615729
tert-butyl (2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepane-1-carboxylate
CID 135178980

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S,5S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1R,2S,5S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 126623532) is tert-butyl (1R,2S,5S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S,5S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,2S,5S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2O[C@@H]2[C@H]1C(=O)Nc1cccc(Br)n1.
What is the InChIKey of tert-butyl (1R,2S,5S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is YCIRFQAKJONHCS-UWJYBYFXSA-N. The full InChI is InChI=1S/C15H18BrN3O4/c1-15(2,3)23-14(21)19-7-8-12(22-8)11(19)13(20)18-10-6-4-5-9(16)17-10/h4-6,8,11-12H,7H2,1-3H3,(H,17,18,20)/t8-,11-,12-/m0/s1.
What are the key properties of tert-butyl (1R,2S,5S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1R,2S,5S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 384.23 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S,5S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 126623532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).