benzyl 7-[(Z)-prop-1-enyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C18H21NO3 — CID 171973414

IUPACbenzyl 7-[(Z)-prop-1-enyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESC/C=C\C1=CC2COCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C18H21NO3/c1-2-6-15-9-16-12-21-13-17(10-15)19(16)18(20)22-11-14-7-4-3-5-8-14/h2-9,16-17H,10-13H2,1H3/b6-2-
InChIKeyFDIHKHAMXJHOAM-KXFIGUGUSA-N
MW299.37 g/mol
LogP3.30
Rot. Bonds3

About benzyl 7-[(Z)-prop-1-enyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

benzyl 7-[(Z)-prop-1-enyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171973414) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is benzyl 7-[(Z)-prop-1-enyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Namebenzyl 7-[(Z)-prop-1-enyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171973414
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Namebenzyl 7-[(Z)-prop-1-enyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESC/C=C\C1=CC2COCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C18H21NO3/c1-2-6-15-9-16-12-21-13-17(10-15)19(16)18(20)22-11-14-7-4-3-5-8-14/h2-9,16-17H,10-13H2,1H3/b6-2-
InChIKeyFDIHKHAMXJHOAM-KXFIGUGUSA-N
XLogP3.30
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 7-(3,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969071
benzyl 7-(2,4,5-trimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968171
benzyl 7-(4-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969295
benzyl 7-cyclohexyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970930
benzyl 7-[4-(aminomethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969374
benzyl 7-(4-methylnaphthalen-1-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967558
benzyl 7-(4-ethenylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969068
benzyl 7-(4-methoxycarbonylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967909
benzyl 7-(3-tert-butylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967880
benzyl 7-(2-propan-2-yloxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967995
benzyl 7-[4-(methylcarbamoyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968078
benzyl 7-(3-propan-2-ylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968176

Frequently Asked Questions

What is the IUPAC name of benzyl 7-[(Z)-prop-1-enyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of benzyl 7-[(Z)-prop-1-enyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171973414) is benzyl 7-[(Z)-prop-1-enyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for benzyl 7-[(Z)-prop-1-enyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for benzyl 7-[(Z)-prop-1-enyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is C/C=C\C1=CC2COCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 7-[(Z)-prop-1-enyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is FDIHKHAMXJHOAM-KXFIGUGUSA-N. The full InChI is InChI=1S/C18H21NO3/c1-2-6-15-9-16-12-21-13-17(10-15)19(16)18(20)22-11-14-7-4-3-5-8-14/h2-9,16-17H,10-13H2,1H3/b6-2-.
What are the key properties of benzyl 7-[(Z)-prop-1-enyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
benzyl 7-[(Z)-prop-1-enyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-[(Z)-prop-1-enyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171973414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).