benzyl 3-[(3-methyloxetan-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C20H25NO3 — CID 171971456

IUPACbenzyl 3-[(3-methyloxetan-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC1(CC2=CC3CCC(C2)N3C(=O)OCc2ccccc2)COC1
InChIInChI=1S/C20H25NO3/c1-20(13-23-14-20)11-16-9-17-7-8-18(10-16)21(17)19(22)24-12-15-5-3-2-4-6-15/h2-6,9,17-18H,7-8,10-14H2,1H3
InChIKeyLPCPAXCSLKYVIP-UHFFFAOYSA-N
MW327.42 g/mol
LogP3.91
Rot. Bonds4

About benzyl 3-[(3-methyloxetan-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

benzyl 3-[(3-methyloxetan-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171971456) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is benzyl 3-[(3-methyloxetan-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[(3-methyloxetan-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID171971456
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Namebenzyl 3-[(3-methyloxetan-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC1(CC2=CC3CCC(C2)N3C(=O)OCc2ccccc2)COC1
InChIInChI=1S/C20H25NO3/c1-20(13-23-14-20)11-16-9-17-7-8-18(10-16)21(17)19(22)24-12-15-5-3-2-4-6-15/h2-6,9,17-18H,7-8,10-14H2,1H3
InChIKeyLPCPAXCSLKYVIP-UHFFFAOYSA-N
XLogP3.91
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl 3-[(3-methyloxetan-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate with MolForge

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Related Compounds

benzyl 3-(2-ethylbutyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972181
benzyl 3-(2-cyanoethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973603
benzyl 3-(3-phenoxypropyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171968180
benzyl 3-[(2,6-difluorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969233
benzyl 3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171970550
benzyl 3-hex-5-enyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972186
benzyl 3-oct-2-ynyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171970272
benzyl 3-but-2-en-2-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973516
benzyl 3-[[3-(trifluoromethyl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967933
benzyl 3-[2-(dimethylamino)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972294
benzyl 3-(2-ethylbutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970598
benzyl 3-[(3-fluoro-5-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171968108

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(3-methyloxetan-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of benzyl 3-[(3-methyloxetan-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171971456) is benzyl 3-[(3-methyloxetan-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for benzyl 3-[(3-methyloxetan-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for benzyl 3-[(3-methyloxetan-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CC1(CC2=CC3CCC(C2)N3C(=O)OCc2ccccc2)COC1.
What is the InChIKey of benzyl 3-[(3-methyloxetan-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is LPCPAXCSLKYVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-20(13-23-14-20)11-16-9-17-7-8-18(10-16)21(17)19(22)24-12-15-5-3-2-4-6-15/h2-6,9,17-18H,7-8,10-14H2,1H3.
What are the key properties of benzyl 3-[(3-methyloxetan-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
benzyl 3-[(3-methyloxetan-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 327.42 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(3-methyloxetan-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171971456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).