tert-butyl 3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octane;hydrochloride

C39H68ClN3O7 — CID 160937845

IUPACtert-butyl 3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octane;hydrochloride
SMILESC1CC1COC1CC2CCC(C1)N2.CC(C)(C)OC(=O)N1C2CCC1CC(O)C2.CC(C)(C)OC(=O)N1C2CCC1CC(OCC1CC1)C2.Cl
InChIInChI=1S/C16H27NO3.C12H21NO3.C11H19NO.ClH/c1-16(2,3)20-15(18)17-12-6-7-13(17)9-14(8-12)19-10-11-4-5-11;1-12(2,3)16-11(15)13-8-4-5-9(13)7-10(14)6-8;1-2-8(1)7-13-11-5-9-3-4-10(6-11)12-9;/h11-14H,4-10H2,1-3H3;8-10,14H,4-7H2,1-3H3;8-12H,1-7H2;1H
InChIKeyPDBIAOINPSDBAQ-UHFFFAOYSA-N
MW726.44 g/mol
LogP7.37
Rot. Bonds6

About tert-butyl 3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octane;hydrochloride

tert-butyl 3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octane;hydrochloride (PubChem CID 160937845) has the molecular formula C39H68ClN3O7 and a molecular weight of 726.44 g/mol. Its IUPAC name is tert-butyl 3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octane;hydrochloride.

Molecular Properties

Compound Nametert-butyl 3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octane;hydrochloride
PubChem CID160937845
Molecular FormulaC39H68ClN3O7
Molecular Weight726.44 g/mol
Exact Mass725.47
IUPAC Nametert-butyl 3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octane;hydrochloride
SMILESC1CC1COC1CC2CCC(C1)N2.CC(C)(C)OC(=O)N1C2CCC1CC(O)C2.CC(C)(C)OC(=O)N1C2CCC1CC(OCC1CC1)C2.Cl
InChIInChI=1S/C16H27NO3.C12H21NO3.C11H19NO.ClH/c1-16(2,3)20-15(18)17-12-6-7-13(17)9-14(8-12)19-10-11-4-5-11;1-12(2,3)16-11(15)13-8-4-5-9(13)7-10(14)6-8;1-2-8(1)7-13-11-5-9-3-4-10(6-11)12-9;/h11-14H,4-10H2,1-3H3;8-10,14H,4-7H2,1-3H3;8-12H,1-7H2;1H
InChIKeyPDBIAOINPSDBAQ-UHFFFAOYSA-N
XLogP7.37
TPSA109.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.44
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octane;hydrochloride with MolForge

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Related Compounds

sodium;1-bromopropane;tert-butyl (5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (5S)-3-propoxy-8-azabicyclo[3.2.1]octane-8-carboxylate;hydride;(5S)-3-propoxy-8-azabicyclo[3.2.1]octane
CID 159111232
(1R,5S)-8-azabicyclo[3.2.1]octan-3-ol;tert-butyl (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;hydrochloride
CID 160923094
8-Azabicyclo[3.2.1]octan-3-ol;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 160923095

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octane;hydrochloride?
The IUPAC name of tert-butyl 3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octane;hydrochloride (CID 160937845) is tert-butyl 3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octane;hydrochloride.
What is the SMILES notation for tert-butyl 3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octane;hydrochloride?
The canonical SMILES for tert-butyl 3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octane;hydrochloride is C1CC1COC1CC2CCC(C1)N2.CC(C)(C)OC(=O)N1C2CCC1CC(O)C2.CC(C)(C)OC(=O)N1C2CCC1CC(OCC1CC1)C2.Cl.
What is the InChIKey of tert-butyl 3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octane;hydrochloride?
The InChIKey is PDBIAOINPSDBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3.C12H21NO3.C11H19NO.ClH/c1-16(2,3)20-15(18)17-12-6-7-13(17)9-14(8-12)19-10-11-4-5-11;1-12(2,3)16-11(15)13-8-4-5-9(13)7-10(14)6-8;1-2-8(1)7-13-11-5-9-3-4-10(6-11)12-9;/h11-14H,4-10H2,1-3H3;8-10,14H,4-7H2,1-3H3;8-12H,1-7H2;1H.
What are the key properties of tert-butyl 3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octane;hydrochloride?
tert-butyl 3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octane;hydrochloride has a molecular weight of 726.44 g/mol, XLogP of 7.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octane;hydrochloride is sourced from PubChem (CID 160937845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).