tert-butyl 6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

C19H34N2O3 — CID 11544628

IUPACtert-butyl 6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(COCCCN3CCCCC3)C2C1
InChIInChI=1S/C19H34N2O3/c1-19(2,3)24-18(22)21-12-15-16(13-21)17(15)14-23-11-7-10-20-8-5-4-6-9-20/h15-17H,4-14H2,1-3H3
InChIKeySSPBVCRLBXKXJJ-UHFFFAOYSA-N
MW338.49 g/mol
LogP2.99
Rot. Bonds6

About tert-butyl 6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 11544628) has the molecular formula C19H34N2O3 and a molecular weight of 338.49 g/mol. Its IUPAC name is tert-butyl 6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID11544628
Molecular FormulaC19H34N2O3
Molecular Weight338.49 g/mol
Exact Mass338.26
IUPAC Nametert-butyl 6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(COCCCN3CCCCC3)C2C1
InChIInChI=1S/C19H34N2O3/c1-19(2,3)24-18(22)21-12-15-16(13-21)17(15)14-23-11-7-10-20-8-5-4-6-9-20/h15-17H,4-14H2,1-3H3
InChIKeySSPBVCRLBXKXJJ-UHFFFAOYSA-N
XLogP2.99
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(2-piperidin-1-ylethyl)piperidine-1-carboxylate
CID 68532182
tert-butyl (1R,5S)-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 164877871
tert-butyl 4-[2-(4-hydroxybutoxy)ethyl]piperazine-1-carboxylate
CID 139791303
tert-butyl 3-(2-pyrrolidin-1-ylethylamino)azetidine-1-carboxylate
CID 63303169
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl 3-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazine-1-carbonyl]azetidine-1-carboxylate
CID 18540093
tert-butyl (3R)-3-(2-piperidin-1-ylethylamino)pyrrolidine-1-carboxylate
CID 97056058
tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate
CID 15946517
tert-butyl 6-methyl-5-oxo-4-(3-piperidin-1-ylpropyl)-1,4-diazepane-1-carboxylate
CID 67080770
tert-butyl 3-methyl-5-oxo-4-(3-piperidin-1-ylpropyl)piperazine-1-carboxylate
CID 66999542
tert-butyl 2-[2-(2-piperidin-1-ylethoxy)ethoxy]acetate
CID 159756048
tert-butyl 4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperazine-1-carboxylate
CID 178069200

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl 6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 11544628) is tert-butyl 6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl 6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl 6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1CC2C(COCCCN3CCCCC3)C2C1.
What is the InChIKey of tert-butyl 6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is SSPBVCRLBXKXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2O3/c1-19(2,3)24-18(22)21-12-15-16(13-21)17(15)14-23-11-7-10-20-8-5-4-6-9-20/h15-17H,4-14H2,1-3H3.
What are the key properties of tert-butyl 6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl 6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 338.49 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 11544628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).