decyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate;oxalic acid

C21H37NO6 — CID 23661474

IUPACdecyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate;oxalic acid
SMILESCCCCCCCCCCOC(=O)C1C[C@H]2CC[C@@H](C1)N2C.O=C(O)C(=O)O
InChIInChI=1S/C19H35NO2.C2H2O4/c1-3-4-5-6-7-8-9-10-13-22-19(21)16-14-17-11-12-18(15-16)20(17)2;3-1(4)2(5)6/h16-18H,3-15H2,1-2H3;(H,3,4)(H,5,6)/t16?,17-,18+;
InChIKeyXMSKBGBMXKUTOC-KUZYQSSXSA-N
MW399.53 g/mol
LogP3.70
Rot. Bonds10

About decyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate;oxalic acid

decyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate;oxalic acid (PubChem CID 23661474) has the molecular formula C21H37NO6 and a molecular weight of 399.53 g/mol. Its IUPAC name is decyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate;oxalic acid.

Molecular Properties

Compound Namedecyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate;oxalic acid
PubChem CID23661474
Molecular FormulaC21H37NO6
Molecular Weight399.53 g/mol
Exact Mass399.26
IUPAC Namedecyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate;oxalic acid
SMILESCCCCCCCCCCOC(=O)C1C[C@H]2CC[C@@H](C1)N2C.O=C(O)C(=O)O
InChIInChI=1S/C19H35NO2.C2H2O4/c1-3-4-5-6-7-8-9-10-13-22-19(21)16-14-17-11-12-18(15-16)20(17)2;3-1(4)2(5)6/h16-18H,3-15H2,1-2H3;(H,3,4)(H,5,6)/t16?,17-,18+;
InChIKeyXMSKBGBMXKUTOC-KUZYQSSXSA-N
XLogP3.70
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze decyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate;oxalic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of decyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate;oxalic acid?
The IUPAC name of decyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate;oxalic acid (CID 23661474) is decyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate;oxalic acid.
What is the SMILES notation for decyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate;oxalic acid?
The canonical SMILES for decyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate;oxalic acid is CCCCCCCCCCOC(=O)C1C[C@H]2CC[C@@H](C1)N2C.O=C(O)C(=O)O.
What is the InChIKey of decyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate;oxalic acid?
The InChIKey is XMSKBGBMXKUTOC-KUZYQSSXSA-N. The full InChI is InChI=1S/C19H35NO2.C2H2O4/c1-3-4-5-6-7-8-9-10-13-22-19(21)16-14-17-11-12-18(15-16)20(17)2;3-1(4)2(5)6/h16-18H,3-15H2,1-2H3;(H,3,4)(H,5,6)/t16?,17-,18+;.
What are the key properties of decyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate;oxalic acid?
decyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate;oxalic acid has a molecular weight of 399.53 g/mol, XLogP of 3.70, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for decyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate;oxalic acid is sourced from PubChem (CID 23661474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).