2-(3-benzoyloxy-2-methoxycarbonyl-8-azabicyclo[3.2.1]octan-8-yl)acetic acid;hydrochloride

C18H22ClNO6 — CID 45261430

IUPAC2-(3-benzoyloxy-2-methoxycarbonyl-8-azabicyclo[3.2.1]octan-8-yl)acetic acid;hydrochloride
SMILESCOC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2CC(=O)O.Cl
InChIInChI=1S/C18H21NO6.ClH/c1-24-18(23)16-13-8-7-12(19(13)10-15(20)21)9-14(16)25-17(22)11-5-3-2-4-6-11;/h2-6,12-14,16H,7-10H2,1H3,(H,20,21);1H
InChIKeyYUPMJDGJUOVAGB-UHFFFAOYSA-N
MW383.83 g/mol
LogP1.74
Rot. Bonds5

About 2-(3-benzoyloxy-2-methoxycarbonyl-8-azabicyclo[3.2.1]octan-8-yl)acetic acid;hydrochloride

2-(3-benzoyloxy-2-methoxycarbonyl-8-azabicyclo[3.2.1]octan-8-yl)acetic acid;hydrochloride (PubChem CID 45261430) has the molecular formula C18H22ClNO6 and a molecular weight of 383.83 g/mol. Its IUPAC name is 2-(3-benzoyloxy-2-methoxycarbonyl-8-azabicyclo[3.2.1]octan-8-yl)acetic acid;hydrochloride.

Molecular Properties

Compound Name2-(3-benzoyloxy-2-methoxycarbonyl-8-azabicyclo[3.2.1]octan-8-yl)acetic acid;hydrochloride
PubChem CID45261430
Molecular FormulaC18H22ClNO6
Molecular Weight383.83 g/mol
Exact Mass383.11
IUPAC Name2-(3-benzoyloxy-2-methoxycarbonyl-8-azabicyclo[3.2.1]octan-8-yl)acetic acid;hydrochloride
SMILESCOC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2CC(=O)O.Cl
InChIInChI=1S/C18H21NO6.ClH/c1-24-18(23)16-13-8-7-12(19(13)10-15(20)21)9-14(16)25-17(22)11-5-3-2-4-6-11;/h2-6,12-14,16H,7-10H2,1H3,(H,20,21);1H
InChIKeyYUPMJDGJUOVAGB-UHFFFAOYSA-N
XLogP1.74
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.83
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzoyloxy-2-methoxycarbonyl-8-azabicyclo[3.2.1]octan-8-yl)acetic acid;hydrochloride?
The IUPAC name of 2-(3-benzoyloxy-2-methoxycarbonyl-8-azabicyclo[3.2.1]octan-8-yl)acetic acid;hydrochloride (CID 45261430) is 2-(3-benzoyloxy-2-methoxycarbonyl-8-azabicyclo[3.2.1]octan-8-yl)acetic acid;hydrochloride.
What is the SMILES notation for 2-(3-benzoyloxy-2-methoxycarbonyl-8-azabicyclo[3.2.1]octan-8-yl)acetic acid;hydrochloride?
The canonical SMILES for 2-(3-benzoyloxy-2-methoxycarbonyl-8-azabicyclo[3.2.1]octan-8-yl)acetic acid;hydrochloride is COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2CC(=O)O.Cl.
What is the InChIKey of 2-(3-benzoyloxy-2-methoxycarbonyl-8-azabicyclo[3.2.1]octan-8-yl)acetic acid;hydrochloride?
The InChIKey is YUPMJDGJUOVAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6.ClH/c1-24-18(23)16-13-8-7-12(19(13)10-15(20)21)9-14(16)25-17(22)11-5-3-2-4-6-11;/h2-6,12-14,16H,7-10H2,1H3,(H,20,21);1H.
What are the key properties of 2-(3-benzoyloxy-2-methoxycarbonyl-8-azabicyclo[3.2.1]octan-8-yl)acetic acid;hydrochloride?
2-(3-benzoyloxy-2-methoxycarbonyl-8-azabicyclo[3.2.1]octan-8-yl)acetic acid;hydrochloride has a molecular weight of 383.83 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzoyloxy-2-methoxycarbonyl-8-azabicyclo[3.2.1]octan-8-yl)acetic acid;hydrochloride is sourced from PubChem (CID 45261430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).