benzyl (1R,4R,7S,8S)-7,8-diacetyloxy-2-phenyl-3-oxa-2,5-diazabicyclo[2.2.2]octane-5-carboxylate

C23H24N2O7 — CID 23258331

IUPACbenzyl (1R,4R,7S,8S)-7,8-diacetyloxy-2-phenyl-3-oxa-2,5-diazabicyclo[2.2.2]octane-5-carboxylate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H]2ON(c3ccccc3)[C@@H]1CN2C(=O)OCc1ccccc1
InChIInChI=1S/C23H24N2O7/c1-15(26)30-20-19-13-24(23(28)29-14-17-9-5-3-6-10-17)22(21(20)31-16(2)27)32-25(19)18-11-7-4-8-12-18/h3-12,19-22H,13-14H2,1-2H3/t19-,20+,21+,22-/m1/s1
InChIKeyJPWFUJDQHFFSIW-CLAROIROSA-N
MW440.45 g/mol
LogP2.65
Rot. Bonds5

About benzyl (1R,4R,7S,8S)-7,8-diacetyloxy-2-phenyl-3-oxa-2,5-diazabicyclo[2.2.2]octane-5-carboxylate

benzyl (1R,4R,7S,8S)-7,8-diacetyloxy-2-phenyl-3-oxa-2,5-diazabicyclo[2.2.2]octane-5-carboxylate (PubChem CID 23258331) has the molecular formula C23H24N2O7 and a molecular weight of 440.45 g/mol. Its IUPAC name is benzyl (1R,4R,7S,8S)-7,8-diacetyloxy-2-phenyl-3-oxa-2,5-diazabicyclo[2.2.2]octane-5-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,4R,7S,8S)-7,8-diacetyloxy-2-phenyl-3-oxa-2,5-diazabicyclo[2.2.2]octane-5-carboxylate
PubChem CID23258331
Molecular FormulaC23H24N2O7
Molecular Weight440.45 g/mol
Exact Mass440.16
IUPAC Namebenzyl (1R,4R,7S,8S)-7,8-diacetyloxy-2-phenyl-3-oxa-2,5-diazabicyclo[2.2.2]octane-5-carboxylate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H]2ON(c3ccccc3)[C@@H]1CN2C(=O)OCc1ccccc1
InChIInChI=1S/C23H24N2O7/c1-15(26)30-20-19-13-24(23(28)29-14-17-9-5-3-6-10-17)22(21(20)31-16(2)27)32-25(19)18-11-7-4-8-12-18/h3-12,19-22H,13-14H2,1-2H3/t19-,20+,21+,22-/m1/s1
InChIKeyJPWFUJDQHFFSIW-CLAROIROSA-N
XLogP2.65
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 18391514
benzyl 3-(aminomethyl)-2-methylazetidine-1-carboxylate
CID 131028084
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl (4S,5S)-4,5-diacetyloxy-2-hydroxy-3,3-dimethylpiperidine-1-carboxylate
CID 11530984
benzyl (2R,4aR,7S,8R,8aR)-7-acetyloxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate
CID 15170697
benzyl (2S,5R)-2-(aminomethyl)-5-methylpiperidine-1-carboxylate
CID 125117276
benzyl (2S)-2-acetyloxy-4-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 174471798
benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
CID 170915415
(2S,4R,5R)-2,5-dimethyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 178194460
benzyl 4-acetyloxypyrazolidine-1-carboxylate
CID 71102749
benzyl (3R,4S,5S)-4-acetyloxy-3-methoxy-5-phenylmethoxypiperidine-1-carboxylate
CID 42639035
benzyl 2-(aminomethyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 150434246

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,4R,7S,8S)-7,8-diacetyloxy-2-phenyl-3-oxa-2,5-diazabicyclo[2.2.2]octane-5-carboxylate?
The IUPAC name of benzyl (1R,4R,7S,8S)-7,8-diacetyloxy-2-phenyl-3-oxa-2,5-diazabicyclo[2.2.2]octane-5-carboxylate (CID 23258331) is benzyl (1R,4R,7S,8S)-7,8-diacetyloxy-2-phenyl-3-oxa-2,5-diazabicyclo[2.2.2]octane-5-carboxylate.
What is the SMILES notation for benzyl (1R,4R,7S,8S)-7,8-diacetyloxy-2-phenyl-3-oxa-2,5-diazabicyclo[2.2.2]octane-5-carboxylate?
The canonical SMILES for benzyl (1R,4R,7S,8S)-7,8-diacetyloxy-2-phenyl-3-oxa-2,5-diazabicyclo[2.2.2]octane-5-carboxylate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H]2ON(c3ccccc3)[C@@H]1CN2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (1R,4R,7S,8S)-7,8-diacetyloxy-2-phenyl-3-oxa-2,5-diazabicyclo[2.2.2]octane-5-carboxylate?
The InChIKey is JPWFUJDQHFFSIW-CLAROIROSA-N. The full InChI is InChI=1S/C23H24N2O7/c1-15(26)30-20-19-13-24(23(28)29-14-17-9-5-3-6-10-17)22(21(20)31-16(2)27)32-25(19)18-11-7-4-8-12-18/h3-12,19-22H,13-14H2,1-2H3/t19-,20+,21+,22-/m1/s1.
What are the key properties of benzyl (1R,4R,7S,8S)-7,8-diacetyloxy-2-phenyl-3-oxa-2,5-diazabicyclo[2.2.2]octane-5-carboxylate?
benzyl (1R,4R,7S,8S)-7,8-diacetyloxy-2-phenyl-3-oxa-2,5-diazabicyclo[2.2.2]octane-5-carboxylate has a molecular weight of 440.45 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,4R,7S,8S)-7,8-diacetyloxy-2-phenyl-3-oxa-2,5-diazabicyclo[2.2.2]octane-5-carboxylate is sourced from PubChem (CID 23258331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).