methyl (1R,2R,5R,6S)-2-acetyloxy-8-benzyl-8-azabicyclo[3.2.1]octane-6-carboxylate

C18H23NO4 — CID 10495707

IUPACmethyl (1R,2R,5R,6S)-2-acetyloxy-8-benzyl-8-azabicyclo[3.2.1]octane-6-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]2[C@H](OC(C)=O)CC[C@H]1N2Cc1ccccc1
InChIInChI=1S/C18H23NO4/c1-12(20)23-17-9-8-15-14(18(21)22-2)10-16(17)19(15)11-13-6-4-3-5-7-13/h3-7,14-17H,8-11H2,1-2H3/t14-,15+,16+,17+/m0/s1
InChIKeyXYHPQSGZYUCQHT-YLFCFFPRSA-N
MW317.38 g/mol
LogP2.14
Rot. Bonds4

About methyl (1R,2R,5R,6S)-2-acetyloxy-8-benzyl-8-azabicyclo[3.2.1]octane-6-carboxylate

methyl (1R,2R,5R,6S)-2-acetyloxy-8-benzyl-8-azabicyclo[3.2.1]octane-6-carboxylate (PubChem CID 10495707) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is methyl (1R,2R,5R,6S)-2-acetyloxy-8-benzyl-8-azabicyclo[3.2.1]octane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,5R,6S)-2-acetyloxy-8-benzyl-8-azabicyclo[3.2.1]octane-6-carboxylate
PubChem CID10495707
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Namemethyl (1R,2R,5R,6S)-2-acetyloxy-8-benzyl-8-azabicyclo[3.2.1]octane-6-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]2[C@H](OC(C)=O)CC[C@H]1N2Cc1ccccc1
InChIInChI=1S/C18H23NO4/c1-12(20)23-17-9-8-15-14(18(21)22-2)10-16(17)19(15)11-13-6-4-3-5-7-13/h3-7,14-17H,8-11H2,1-2H3/t14-,15+,16+,17+/m0/s1
InChIKeyXYHPQSGZYUCQHT-YLFCFFPRSA-N
XLogP2.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1R,2R,5R,6S)-2-acetyloxy-8-benzyl-8-azabicyclo[3.2.1]octane-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,5R,6S)-2-acetyloxy-8-benzyl-8-azabicyclo[3.2.1]octane-6-carboxylate?
The IUPAC name of methyl (1R,2R,5R,6S)-2-acetyloxy-8-benzyl-8-azabicyclo[3.2.1]octane-6-carboxylate (CID 10495707) is methyl (1R,2R,5R,6S)-2-acetyloxy-8-benzyl-8-azabicyclo[3.2.1]octane-6-carboxylate.
What is the SMILES notation for methyl (1R,2R,5R,6S)-2-acetyloxy-8-benzyl-8-azabicyclo[3.2.1]octane-6-carboxylate?
The canonical SMILES for methyl (1R,2R,5R,6S)-2-acetyloxy-8-benzyl-8-azabicyclo[3.2.1]octane-6-carboxylate is COC(=O)[C@H]1C[C@@H]2[C@H](OC(C)=O)CC[C@H]1N2Cc1ccccc1.
What is the InChIKey of methyl (1R,2R,5R,6S)-2-acetyloxy-8-benzyl-8-azabicyclo[3.2.1]octane-6-carboxylate?
The InChIKey is XYHPQSGZYUCQHT-YLFCFFPRSA-N. The full InChI is InChI=1S/C18H23NO4/c1-12(20)23-17-9-8-15-14(18(21)22-2)10-16(17)19(15)11-13-6-4-3-5-7-13/h3-7,14-17H,8-11H2,1-2H3/t14-,15+,16+,17+/m0/s1.
What are the key properties of methyl (1R,2R,5R,6S)-2-acetyloxy-8-benzyl-8-azabicyclo[3.2.1]octane-6-carboxylate?
methyl (1R,2R,5R,6S)-2-acetyloxy-8-benzyl-8-azabicyclo[3.2.1]octane-6-carboxylate has a molecular weight of 317.38 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,5R,6S)-2-acetyloxy-8-benzyl-8-azabicyclo[3.2.1]octane-6-carboxylate is sourced from PubChem (CID 10495707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).