CID 87317016

C17H21NO4Pb — CID 87317016

IUPAC—
SMILESCOC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C.[Pb]
InChIInChI=1S/C17H21NO4.Pb/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11;/h3-7,12-15H,8-10H2,1-2H3;
InChIKeyIZAOGAWJANJNEZ-UHFFFAOYSA-N
MW510.56 g/mol
LogP1.49
Rot. Bonds3

About CID 87317016

CID 87317016 (PubChem CID 87317016) has the molecular formula C17H21NO4Pb and a molecular weight of 510.56 g/mol.

Molecular Properties

Compound NameCID 87317016
PubChem CID87317016
Molecular FormulaC17H21NO4Pb
Molecular Weight510.56 g/mol
Exact Mass511.12
IUPAC Name—
SMILESCOC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C.[Pb]
InChIInChI=1S/C17H21NO4.Pb/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11;/h3-7,12-15H,8-10H2,1-2H3;
InChIKeyIZAOGAWJANJNEZ-UHFFFAOYSA-N
XLogP1.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.56
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (1R,2S,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 644005
methyl (3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 5315982
cobalt;methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 69019997
(2R,3S)-3-((1,2,3,4,5,6-13C6)cyclohexatrienecarbonyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid;methyl (2R,3S)-3-((1,2,3,4,5,6-13C6)cyclohexatrienecarbonyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 159379314
methyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;sulfuric acid
CID 67574114
ethanol;methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 69027756
methyl 3-benzoyloxy-8-(deuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 54559878
methyl (1R,2S,3S,5S)-3-benzoyloxy-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 171381176
2-amino-2-methylpropan-1-ol;methyl (2R,3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 174952043
(1S,2R,3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 6541386
methyl (1S,2R,3S,5S)-3-(2-hydroxybenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 165363645
methyl (1R,2R,3S,5S)-3-(2-iodobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 14651441

Frequently Asked Questions

What is the IUPAC name of CID 87317016?
The IUPAC name of CID 87317016 (CID 87317016) is not available.
What is the SMILES notation for CID 87317016?
The canonical SMILES for CID 87317016 is COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C.[Pb].
What is the InChIKey of CID 87317016?
The InChIKey is IZAOGAWJANJNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4.Pb/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11;/h3-7,12-15H,8-10H2,1-2H3;.
What are the key properties of CID 87317016?
CID 87317016 has a molecular weight of 510.56 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87317016 is sourced from PubChem (CID 87317016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).