butyl (1R,4R,5S)-5-amino-2-azabicyclo[2.1.1]hexane-2-carboxylate

C10H18N2O2 — CID 175884225

IUPACbutyl (1R,4R,5S)-5-amino-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCCCCOC(=O)N1C[C@H]2C[C@@H]1[C@H]2N
InChIInChI=1S/C10H18N2O2/c1-2-3-4-14-10(13)12-6-7-5-8(12)9(7)11/h7-9H,2-6,11H2,1H3/t7-,8-,9+/m1/s1
InChIKeyGGKXZUMDDAPBRZ-HLTSFMKQSA-N
MW198.27 g/mol
LogP0.95
Rot. Bonds3

About butyl (1R,4R,5S)-5-amino-2-azabicyclo[2.1.1]hexane-2-carboxylate

butyl (1R,4R,5S)-5-amino-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 175884225) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is butyl (1R,4R,5S)-5-amino-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

Compound Namebutyl (1R,4R,5S)-5-amino-2-azabicyclo[2.1.1]hexane-2-carboxylate
PubChem CID175884225
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Namebutyl (1R,4R,5S)-5-amino-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCCCCOC(=O)N1C[C@H]2C[C@@H]1[C@H]2N
InChIInChI=1S/C10H18N2O2/c1-2-3-4-14-10(13)12-6-7-5-8(12)9(7)11/h7-9H,2-6,11H2,1H3/t7-,8-,9+/m1/s1
InChIKeyGGKXZUMDDAPBRZ-HLTSFMKQSA-N
XLogP0.95
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl (1R,4R,5S)-5-amino-2-azabicyclo[2.1.1]hexane-2-carboxylate with MolForge

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Related Compounds

butyl 2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 175737016
tert-butyl (4R)-5-amino-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 131091392
butyl 3-aminoazetidine-1-carboxylate
CID 68600726
butyl (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 175819768
butyl 5-(2-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 154684272
butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate
CID 94984334
butyl (2S,5R)-2,5-dimethylpiperazine-1-carboxylate
CID 94984333
butyl (3R,5S)-3-amino-5-fluoropiperidine-1-carboxylate
CID 175776423
(2R)-1-butoxycarbonylazetidine-2-carboxylic acid
CID 69461964
butyl aziridine-1-carboxylate
CID 12641
1-butoxycarbonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 90241854
butyl 3-(hydroxymethyl)azetidine-1-carboxylate
CID 69261484

Frequently Asked Questions

What is the IUPAC name of butyl (1R,4R,5S)-5-amino-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The IUPAC name of butyl (1R,4R,5S)-5-amino-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 175884225) is butyl (1R,4R,5S)-5-amino-2-azabicyclo[2.1.1]hexane-2-carboxylate.
What is the SMILES notation for butyl (1R,4R,5S)-5-amino-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The canonical SMILES for butyl (1R,4R,5S)-5-amino-2-azabicyclo[2.1.1]hexane-2-carboxylate is CCCCOC(=O)N1C[C@H]2C[C@@H]1[C@H]2N.
What is the InChIKey of butyl (1R,4R,5S)-5-amino-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The InChIKey is GGKXZUMDDAPBRZ-HLTSFMKQSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-2-3-4-14-10(13)12-6-7-5-8(12)9(7)11/h7-9H,2-6,11H2,1H3/t7-,8-,9+/m1/s1.
What are the key properties of butyl (1R,4R,5S)-5-amino-2-azabicyclo[2.1.1]hexane-2-carboxylate?
butyl (1R,4R,5S)-5-amino-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 198.27 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (1R,4R,5S)-5-amino-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 175884225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).