benzyl (1R,2S,5R)-3,3-dimethoxy-2-prop-2-enoxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

C20H25NO5 — CID 101458410

IUPACbenzyl (1R,2S,5R)-3,3-dimethoxy-2-prop-2-enoxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESC=CCO[C@H]1[C@H]2C=C[C@@H](CC1(OC)OC)N2C(=O)OCc1ccccc1
InChIInChI=1S/C20H25NO5/c1-4-12-25-18-17-11-10-16(13-20(18,23-2)24-3)21(17)19(22)26-14-15-8-6-5-7-9-15/h4-11,16-18H,1,12-14H2,2-3H3/t16-,17+,18-/m0/s1
InChIKeyPCFYKSBTYXLXJE-KSZLIROESA-N
MW359.42 g/mol
LogP2.90
Rot. Bonds7

About benzyl (1R,2S,5R)-3,3-dimethoxy-2-prop-2-enoxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

benzyl (1R,2S,5R)-3,3-dimethoxy-2-prop-2-enoxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (PubChem CID 101458410) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is benzyl (1R,2S,5R)-3,3-dimethoxy-2-prop-2-enoxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,2S,5R)-3,3-dimethoxy-2-prop-2-enoxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
PubChem CID101458410
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Namebenzyl (1R,2S,5R)-3,3-dimethoxy-2-prop-2-enoxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESC=CCO[C@H]1[C@H]2C=C[C@@H](CC1(OC)OC)N2C(=O)OCc1ccccc1
InChIInChI=1S/C20H25NO5/c1-4-12-25-18-17-11-10-16(13-20(18,23-2)24-3)21(17)19(22)26-14-15-8-6-5-7-9-15/h4-11,16-18H,1,12-14H2,2-3H3/t16-,17+,18-/m0/s1
InChIKeyPCFYKSBTYXLXJE-KSZLIROESA-N
XLogP2.90
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze benzyl (1R,2S,5R)-3,3-dimethoxy-2-prop-2-enoxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-O-benzyl 2-O-methyl (1R,5R)-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-2,8-dicarboxylate
CID 11381482
1-O-benzyl 2-O-methyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 25192365
1-O-benzyl 5-O-methyl (2R,6R)-2,6-bis(ethenyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 54689126
benzyl 4-ethenyl-2-methyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 22400746
benzyl (3R)-3-hydroxy-4,4-dimethoxypiperidine-1-carboxylate
CID 102421396
benzyl (2R,6S)-4,4-difluoro-2,6-dimethylpiperidine-1-carboxylate
CID 175946154
2-O-benzyl 3-O-tert-butyl 2,3-diazabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 22902175
dibenzyl 3-hydroxy-4-prop-2-enoxypyrrolidine-1,2-dicarboxylate
CID 123542757
benzyl 3-phenylmethoxyazetidine-1-carboxylate;ethane
CID 143474656
benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate
CID 59273085
1-O-benzyl 2-O-methyl (2S,5R,6S)-5-(methoxymethoxy)-6-prop-2-enylpiperidine-1,2-dicarboxylate
CID 135009292
(2S,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylic acid
CID 14393012

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,2S,5R)-3,3-dimethoxy-2-prop-2-enoxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The IUPAC name of benzyl (1R,2S,5R)-3,3-dimethoxy-2-prop-2-enoxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (CID 101458410) is benzyl (1R,2S,5R)-3,3-dimethoxy-2-prop-2-enoxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.
What is the SMILES notation for benzyl (1R,2S,5R)-3,3-dimethoxy-2-prop-2-enoxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The canonical SMILES for benzyl (1R,2S,5R)-3,3-dimethoxy-2-prop-2-enoxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is C=CCO[C@H]1[C@H]2C=C[C@@H](CC1(OC)OC)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (1R,2S,5R)-3,3-dimethoxy-2-prop-2-enoxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The InChIKey is PCFYKSBTYXLXJE-KSZLIROESA-N. The full InChI is InChI=1S/C20H25NO5/c1-4-12-25-18-17-11-10-16(13-20(18,23-2)24-3)21(17)19(22)26-14-15-8-6-5-7-9-15/h4-11,16-18H,1,12-14H2,2-3H3/t16-,17+,18-/m0/s1.
What are the key properties of benzyl (1R,2S,5R)-3,3-dimethoxy-2-prop-2-enoxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
benzyl (1R,2S,5R)-3,3-dimethoxy-2-prop-2-enoxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate has a molecular weight of 359.42 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,2S,5R)-3,3-dimethoxy-2-prop-2-enoxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is sourced from PubChem (CID 101458410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).