tert-butyl 3-hydroxy-3-non-8-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate

C21H37NO3 — CID 171960218

IUPACtert-butyl 3-hydroxy-3-non-8-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=CCCCCCCCC1(O)CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C21H37NO3/c1-5-6-7-8-9-10-11-14-21(24)15-17-12-13-18(16-21)22(17)19(23)25-20(2,3)4/h5,17-18,24H,1,6-16H2,2-4H3
InChIKeyLYENFMUWFRBIAE-UHFFFAOYSA-N
MW351.53 g/mol
LogP5.20
Rot. Bonds8

About tert-butyl 3-hydroxy-3-non-8-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-hydroxy-3-non-8-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171960218) has the molecular formula C21H37NO3 and a molecular weight of 351.53 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-non-8-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-non-8-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171960218
Molecular FormulaC21H37NO3
Molecular Weight351.53 g/mol
Exact Mass351.28
IUPAC Nametert-butyl 3-hydroxy-3-non-8-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=CCCCCCCCC1(O)CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C21H37NO3/c1-5-6-7-8-9-10-11-14-21(24)15-17-12-13-18(16-21)22(17)19(23)25-20(2,3)4/h5,17-18,24H,1,6-16H2,2-4H3
InChIKeyLYENFMUWFRBIAE-UHFFFAOYSA-N
XLogP5.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.53
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 7-but-3-enyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952651
benzyl 3-hydroxy-3-oct-7-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171959573
tert-butyl 3-hydroxy-3-[2-(2-methoxyethoxy)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171964154
tert-butyl 3-dec-9-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946046
tert-butyl 3-cyclopropyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171953219
tert-butyl 3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 53395263
tert-butyl (1R,5R)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98048603
9H-fluoren-9-ylmethyl 3-hydroxy-3-undec-10-enyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962653
tert-butyl 4-hydroxy-4-pent-4-enylpiperidine-1-carboxylate
CID 176766440
tert-butyl 3-[2-(diethylamino)ethyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957557
tert-butyl 3-hydroxy-3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964338
tert-butyl 3-hex-5-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938656

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-non-8-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-3-non-8-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171960218) is tert-butyl 3-hydroxy-3-non-8-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-non-8-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-3-non-8-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate is C=CCCCCCCCC1(O)CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-hydroxy-3-non-8-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is LYENFMUWFRBIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO3/c1-5-6-7-8-9-10-11-14-21(24)15-17-12-13-18(16-21)22(17)19(23)25-20(2,3)4/h5,17-18,24H,1,6-16H2,2-4H3.
What are the key properties of tert-butyl 3-hydroxy-3-non-8-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-hydroxy-3-non-8-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 351.53 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-3-non-8-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171960218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).