tert-butyl 3-(5-fluoro-3-methylnona-4,6,8-trien-4-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C22H34FNO3 — CID 123210158

IUPACtert-butyl 3-(5-fluoro-3-methylnona-4,6,8-trien-4-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=CC=CC(F)=C(C(C)CC)C1(O)CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C22H34FNO3/c1-7-9-10-18(23)19(15(3)8-2)22(26)13-16-11-12-17(14-22)24(16)20(25)27-21(4,5)6/h7,9-10,15-17,26H,1,8,11-14H2,2-6H3
InChIKeyVQKIBUFNHQGCMN-UHFFFAOYSA-N
MW379.52 g/mol
LogP5.29
Rot. Bonds5

About tert-butyl 3-(5-fluoro-3-methylnona-4,6,8-trien-4-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-(5-fluoro-3-methylnona-4,6,8-trien-4-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 123210158) has the molecular formula C22H34FNO3 and a molecular weight of 379.52 g/mol. Its IUPAC name is tert-butyl 3-(5-fluoro-3-methylnona-4,6,8-trien-4-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-fluoro-3-methylnona-4,6,8-trien-4-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID123210158
Molecular FormulaC22H34FNO3
Molecular Weight379.52 g/mol
Exact Mass379.25
IUPAC Nametert-butyl 3-(5-fluoro-3-methylnona-4,6,8-trien-4-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=CC=CC(F)=C(C(C)CC)C1(O)CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C22H34FNO3/c1-7-9-10-18(23)19(15(3)8-2)22(26)13-16-11-12-17(14-22)24(16)20(25)27-21(4,5)6/h7,9-10,15-17,26H,1,8,11-14H2,2-6H3
InChIKeyVQKIBUFNHQGCMN-UHFFFAOYSA-N
XLogP5.29
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.52
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 3-(5-fluoro-3-methylnona-4,6,8-trien-4-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Tert-butyl 2-(6-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl)pyrrolidine-1-carboxylate
CID 69817187
Tert-butyl 3-ethenyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 121344150
tert-butyl (1S,5R)-3-ethenyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 121344152
tert-butyl (2S)-2-[(Z)-3-[(E)-but-2-en-2-yl]-3-hydroxy-4-methylhex-4-enyl]pyrrolidine-1-carboxylate
CID 129270047
tert-butyl (2S)-2-[(E)-3-[(E)-but-2-en-2-yl]-3-hydroxy-4-methylhex-4-enyl]pyrrolidine-1-carboxylate
CID 129270048
Tert-butyl 3-hydroxy-3-prop-1-en-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 163609162
tert-butyl (5R)-2-hydroxy-2,3-dimethyl-5-[(4Z,6Z,8Z,10Z)-3-methyl-6-propylidenedodeca-4,8,10-trienyl]pyrrolidine-1-carboxylate
CID 143834399
Tert-butyl 3-hex-5-enyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171952099
Tert-butyl 3-hydroxy-3-(4-methylpent-3-enyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171952148
Tert-butyl 3-but-2-en-2-yl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171952489
Tert-butyl 3-hydroxy-3-(2-methylprop-1-enyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171952535
Tert-butyl 3-but-3-enyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171952630

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-fluoro-3-methylnona-4,6,8-trien-4-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(5-fluoro-3-methylnona-4,6,8-trien-4-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 123210158) is tert-butyl 3-(5-fluoro-3-methylnona-4,6,8-trien-4-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-fluoro-3-methylnona-4,6,8-trien-4-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(5-fluoro-3-methylnona-4,6,8-trien-4-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is C=CC=CC(F)=C(C(C)CC)C1(O)CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(5-fluoro-3-methylnona-4,6,8-trien-4-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is VQKIBUFNHQGCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FNO3/c1-7-9-10-18(23)19(15(3)8-2)22(26)13-16-11-12-17(14-22)24(16)20(25)27-21(4,5)6/h7,9-10,15-17,26H,1,8,11-14H2,2-6H3.
What are the key properties of tert-butyl 3-(5-fluoro-3-methylnona-4,6,8-trien-4-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(5-fluoro-3-methylnona-4,6,8-trien-4-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 379.52 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-fluoro-3-methylnona-4,6,8-trien-4-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 123210158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).