tert-butyl 3-pyrrolidin-1-yl-8-azabicyclo[3.2.1]octane-8-carboxylate;3-pyrrolidin-1-yl-8-azabicyclo[3.2.1]octane;hydrochloride

C27H49ClN4O2 — CID 164949827

IUPACtert-butyl 3-pyrrolidin-1-yl-8-azabicyclo[3.2.1]octane-8-carboxylate;3-pyrrolidin-1-yl-8-azabicyclo[3.2.1]octane;hydrochloride
SMILESC1CCN(C2CC3CCC(C2)N3)C1.CC(C)(C)OC(=O)N1C2CCC1CC(N1CCCC1)C2.Cl
InChIInChI=1S/C16H28N2O2.C11H20N2.ClH/c1-16(2,3)20-15(19)18-12-6-7-13(18)11-14(10-12)17-8-4-5-9-17;1-2-6-13(5-1)11-7-9-3-4-10(8-11)12-9;/h12-14H,4-11H2,1-3H3;9-12H,1-8H2;1H
InChIKeyLTZORYPSKHGOFT-UHFFFAOYSA-N
MW497.17 g/mol
LogP4.80
Rot. Bonds2

About tert-butyl 3-pyrrolidin-1-yl-8-azabicyclo[3.2.1]octane-8-carboxylate;3-pyrrolidin-1-yl-8-azabicyclo[3.2.1]octane;hydrochloride

tert-butyl 3-pyrrolidin-1-yl-8-azabicyclo[3.2.1]octane-8-carboxylate;3-pyrrolidin-1-yl-8-azabicyclo[3.2.1]octane;hydrochloride (PubChem CID 164949827) has the molecular formula C27H49ClN4O2 and a molecular weight of 497.17 g/mol. Its IUPAC name is tert-butyl 3-pyrrolidin-1-yl-8-azabicyclo[3.2.1]octane-8-carboxylate;3-pyrrolidin-1-yl-8-azabicyclo[3.2.1]octane;hydrochloride.

Molecular Properties

Compound Nametert-butyl 3-pyrrolidin-1-yl-8-azabicyclo[3.2.1]octane-8-carboxylate;3-pyrrolidin-1-yl-8-azabicyclo[3.2.1]octane;hydrochloride
PubChem CID164949827
Molecular FormulaC27H49ClN4O2
Molecular Weight497.17 g/mol
Exact Mass496.35
IUPAC Nametert-butyl 3-pyrrolidin-1-yl-8-azabicyclo[3.2.1]octane-8-carboxylate;3-pyrrolidin-1-yl-8-azabicyclo[3.2.1]octane;hydrochloride
SMILESC1CCN(C2CC3CCC(C2)N3)C1.CC(C)(C)OC(=O)N1C2CCC1CC(N1CCCC1)C2.Cl
InChIInChI=1S/C16H28N2O2.C11H20N2.ClH/c1-16(2,3)20-15(19)18-12-6-7-13(18)11-14(10-12)17-8-4-5-9-17;1-2-6-13(5-1)11-7-9-3-4-10(8-11)12-9;/h12-14H,4-11H2,1-3H3;9-12H,1-8H2;1H
InChIKeyLTZORYPSKHGOFT-UHFFFAOYSA-N
XLogP4.80
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.17
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-pyrrolidin-1-yl-8-azabicyclo[3.2.1]octane-8-carboxylate;3-pyrrolidin-1-yl-8-azabicyclo[3.2.1]octane;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-pyrrolidin-1-yl-8-azabicyclo[3.2.1]octane-8-carboxylate;3-pyrrolidin-1-yl-8-azabicyclo[3.2.1]octane;hydrochloride?
The IUPAC name of tert-butyl 3-pyrrolidin-1-yl-8-azabicyclo[3.2.1]octane-8-carboxylate;3-pyrrolidin-1-yl-8-azabicyclo[3.2.1]octane;hydrochloride (CID 164949827) is tert-butyl 3-pyrrolidin-1-yl-8-azabicyclo[3.2.1]octane-8-carboxylate;3-pyrrolidin-1-yl-8-azabicyclo[3.2.1]octane;hydrochloride.
What is the SMILES notation for tert-butyl 3-pyrrolidin-1-yl-8-azabicyclo[3.2.1]octane-8-carboxylate;3-pyrrolidin-1-yl-8-azabicyclo[3.2.1]octane;hydrochloride?
The canonical SMILES for tert-butyl 3-pyrrolidin-1-yl-8-azabicyclo[3.2.1]octane-8-carboxylate;3-pyrrolidin-1-yl-8-azabicyclo[3.2.1]octane;hydrochloride is C1CCN(C2CC3CCC(C2)N3)C1.CC(C)(C)OC(=O)N1C2CCC1CC(N1CCCC1)C2.Cl.
What is the InChIKey of tert-butyl 3-pyrrolidin-1-yl-8-azabicyclo[3.2.1]octane-8-carboxylate;3-pyrrolidin-1-yl-8-azabicyclo[3.2.1]octane;hydrochloride?
The InChIKey is LTZORYPSKHGOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2.C11H20N2.ClH/c1-16(2,3)20-15(19)18-12-6-7-13(18)11-14(10-12)17-8-4-5-9-17;1-2-6-13(5-1)11-7-9-3-4-10(8-11)12-9;/h12-14H,4-11H2,1-3H3;9-12H,1-8H2;1H.
What are the key properties of tert-butyl 3-pyrrolidin-1-yl-8-azabicyclo[3.2.1]octane-8-carboxylate;3-pyrrolidin-1-yl-8-azabicyclo[3.2.1]octane;hydrochloride?
tert-butyl 3-pyrrolidin-1-yl-8-azabicyclo[3.2.1]octane-8-carboxylate;3-pyrrolidin-1-yl-8-azabicyclo[3.2.1]octane;hydrochloride has a molecular weight of 497.17 g/mol, XLogP of 4.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-pyrrolidin-1-yl-8-azabicyclo[3.2.1]octane-8-carboxylate;3-pyrrolidin-1-yl-8-azabicyclo[3.2.1]octane;hydrochloride is sourced from PubChem (CID 164949827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).