tert-butyl (3S)-5-(aminomethyl)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C17H23BrN4O3 — CID 126653827

IUPACtert-butyl (3S)-5-(aminomethyl)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC2(CN)C[C@H]1C(=O)Nc1cccc(Br)n1
InChIInChI=1S/C17H23BrN4O3/c1-16(2,3)25-15(24)22-10(7-17(9-19)8-11(17)22)14(23)21-13-6-4-5-12(18)20-13/h4-6,10-11H,7-9,19H2,1-3H3,(H,20,21,23)/t10-,11?,17?/m0/s1
InChIKeyBEXIRDAFGYQDHM-KCCQOBMMSA-N
MW411.30 g/mol
LogP2.51
Rot. Bonds3

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

tert-butyl (3S)-5-(aminomethyl)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 126653827) has the molecular formula C17H23BrN4O3 and a molecular weight of 411.30 g/mol. Its IUPAC name is tert-butyl (3S)-5-(aminomethyl)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-5-(aminomethyl)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID126653827
Molecular FormulaC17H23BrN4O3
Molecular Weight411.30 g/mol
Exact Mass410.10
IUPAC Nametert-butyl (3S)-5-(aminomethyl)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC2(CN)C[C@H]1C(=O)Nc1cccc(Br)n1
InChIInChI=1S/C17H23BrN4O3/c1-16(2,3)25-15(24)22-10(7-17(9-19)8-11(17)22)14(23)21-13-6-4-5-12(18)20-13/h4-6,10-11H,7-9,19H2,1-3H3,(H,20,21,23)/t10-,11?,17?/m0/s1
InChIKeyBEXIRDAFGYQDHM-KCCQOBMMSA-N
XLogP2.51
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 52.51
H-Bond Donors ≤ 52
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 (1R,3S,5R)-5-(aminomethyl)-3-[2-[6-bromo-3-(methoxymethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 157293646
tert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylate
CID 126643499
tert-butyl 2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylate
CID 135360717
tert-butyl (3S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(methylsulfonyloxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 126670752
tert-butyl (3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(1,3,4-oxadiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 170086408
tert-butyl (1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(1,3,4-oxadiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 142420417
5-(aminomethyl)-3-[[6-bromo-3-(methoxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 135318139
tert-butyl (1R,2S,5S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 126623532
tert-butyl 3-[[6-bromo-3-(methoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 135317983
tert-butyl (3S)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-[(pent-4-enoylamino)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 142420833
CID 158961921
CID 158961921
tert-butyl N-[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-N-methylcarbamate
CID 130300245

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-5-(aminomethyl)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (3S)-5-(aminomethyl)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 126653827) is tert-butyl (3S)-5-(aminomethyl)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-5-(aminomethyl)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-5-(aminomethyl)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is CC(C)(C)OC(=O)N1C2CC2(CN)C[C@H]1C(=O)Nc1cccc(Br)n1.
What is the InChIKey of tert-butyl (3S)-5-(aminomethyl)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is BEXIRDAFGYQDHM-KCCQOBMMSA-N. The full InChI is InChI=1S/C17H23BrN4O3/c1-16(2,3)25-15(24)22-10(7-17(9-19)8-11(17)22)14(23)21-13-6-4-5-12(18)20-13/h4-6,10-11H,7-9,19H2,1-3H3,(H,20,21,23)/t10-,11?,17?/m0/s1.
What are the key properties of tert-butyl (3S)-5-(aminomethyl)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl (3S)-5-(aminomethyl)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 411.30 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-5-(aminomethyl)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 126653827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).