tert-butyl (1S,2S,5R)-2-(2-methoxyethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C14H24N2O3 — CID 174148604

IUPACtert-butyl (1S,2S,5R)-2-(2-methoxyethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC=C[C@@H]1NC[C@H]2CC[C@@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H24N2O3/c1-14(2,3)19-13(17)16-10-5-6-12(16)11(15-9-10)7-8-18-4/h7-8,10-12,15H,5-6,9H2,1-4H3/t10-,11+,12+/m1/s1
InChIKeyAFXKDJAWBVVCKT-WOPDTQHZSA-N
MW268.36 g/mol
LogP1.89
Rot. Bonds2

About tert-butyl (1S,2S,5R)-2-(2-methoxyethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,2S,5R)-2-(2-methoxyethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 174148604) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is tert-butyl (1S,2S,5R)-2-(2-methoxyethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2S,5R)-2-(2-methoxyethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID174148604
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Nametert-butyl (1S,2S,5R)-2-(2-methoxyethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC=C[C@@H]1NC[C@H]2CC[C@@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H24N2O3/c1-14(2,3)19-13(17)16-10-5-6-12(16)11(15-9-10)7-8-18-4/h7-8,10-12,15H,5-6,9H2,1-4H3/t10-,11+,12+/m1/s1
InChIKeyAFXKDJAWBVVCKT-WOPDTQHZSA-N
XLogP1.89
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (1S,5R)-2-[(1R)-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171699654
tert-butyl (1S,2S,5R)-2-[(1S)-2,2,2-trideuterio-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171099838
tert-butyl (1R,2R,5R)-2-amino-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 112756703
tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;oxalic acid
CID 175718664
tert-butyl (1R)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
CID 118214329
tert-butyl (1S,2R,5S)-2-acetyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 10682308
tert-butyl (1S,2S,3R,5R)-2-fluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97290213
tert-butyl 2-ethyl-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 90442482
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
tert-butyl 2-[hydroxy(methoxy)methyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 146201694
tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;hydrochloride
CID 71721058
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2S,5R)-2-(2-methoxyethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,2S,5R)-2-(2-methoxyethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 174148604) is tert-butyl (1S,2S,5R)-2-(2-methoxyethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,2S,5R)-2-(2-methoxyethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,2S,5R)-2-(2-methoxyethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is COC=C[C@@H]1NC[C@H]2CC[C@@H]1N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,2S,5R)-2-(2-methoxyethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is AFXKDJAWBVVCKT-WOPDTQHZSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-14(2,3)19-13(17)16-10-5-6-12(16)11(15-9-10)7-8-18-4/h7-8,10-12,15H,5-6,9H2,1-4H3/t10-,11+,12+/m1/s1.
What are the key properties of tert-butyl (1S,2S,5R)-2-(2-methoxyethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,2S,5R)-2-(2-methoxyethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 268.36 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2S,5R)-2-(2-methoxyethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 174148604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).