benzyl 7-hex-5-enyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C21H29NO4 — CID 171952121

IUPACbenzyl 7-hex-5-enyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESC=CCCCCC1(O)CC2COCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C21H29NO4/c1-2-3-4-8-11-21(24)12-18-15-25-16-19(13-21)22(18)20(23)26-14-17-9-6-5-7-10-17/h2,5-7,9-10,18-19,24H,1,3-4,8,11-16H2
InChIKeyYXMNTCHGIBGZAN-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.66
Rot. Bonds7

About benzyl 7-hex-5-enyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 7-hex-5-enyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171952121) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is benzyl 7-hex-5-enyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 7-hex-5-enyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171952121
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Namebenzyl 7-hex-5-enyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESC=CCCCCC1(O)CC2COCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C21H29NO4/c1-2-3-4-8-11-21(24)12-18-15-25-16-19(13-21)22(18)20(23)26-14-17-9-6-5-7-10-17/h2,5-7,9-10,18-19,24H,1,3-4,8,11-16H2
InChIKeyYXMNTCHGIBGZAN-UHFFFAOYSA-N
XLogP3.66
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

benzyl 3-hydroxy-3-oct-7-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171959573
benzyl 7-hydroxy-7-(4-methoxybutyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952071
benzyl 7-[2-(2-ethoxyethoxy)ethyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171959469
benzyl 7-hydroxy-7-(3-methylbut-2-enyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952871
benzyl 7-[(3-fluorophenyl)methyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171959059
benzyl 7-hydroxy-7-[(2,4,5-trifluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955622
9H-fluoren-9-ylmethyl 3-hydroxy-3-undec-10-enyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962653
benzyl 7-[(2,3-difluorophenyl)methyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961753
benzyl 7-[(2-fluoro-3-methylphenyl)methyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962266
benzyl 7-[(2,4-difluorophenyl)methyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961798
benzyl (1R,5S)-7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 135396085
9-O-benzyl 7-O-ethyl 7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
CID 171936401

Frequently Asked Questions

What is the IUPAC name of benzyl 7-hex-5-enyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 7-hex-5-enyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171952121) is benzyl 7-hex-5-enyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 7-hex-5-enyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 7-hex-5-enyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is C=CCCCCC1(O)CC2COCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 7-hex-5-enyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is YXMNTCHGIBGZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4/c1-2-3-4-8-11-21(24)12-18-15-25-16-19(13-21)22(18)20(23)26-14-17-9-6-5-7-10-17/h2,5-7,9-10,18-19,24H,1,3-4,8,11-16H2.
What are the key properties of benzyl 7-hex-5-enyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 7-hex-5-enyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 359.47 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-hex-5-enyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171952121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).