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

C15H25NO6 — CID 23661473

IUPACbutyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate;oxalic acid
SMILESCCCCOC(=O)C1C[C@H]2CC[C@@H](C1)N2C.O=C(O)C(=O)O
InChIInChI=1S/C13H23NO2.C2H2O4/c1-3-4-7-16-13(15)10-8-11-5-6-12(9-10)14(11)2;3-1(4)2(5)6/h10-12H,3-9H2,1-2H3;(H,3,4)(H,5,6)/t10?,11-,12+;
InChIKeyAWYLOMNKPZMTQR-YSEZWWCESA-N
MW315.37 g/mol
LogP1.36
Rot. Bonds4

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

butyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate;oxalic acid (PubChem CID 23661473) has the molecular formula C15H25NO6 and a molecular weight of 315.37 g/mol. Its IUPAC name is butyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate;oxalic acid.

Molecular Properties

Compound Namebutyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate;oxalic acid
PubChem CID23661473
Molecular FormulaC15H25NO6
Molecular Weight315.37 g/mol
Exact Mass315.17
IUPAC Namebutyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate;oxalic acid
SMILESCCCCOC(=O)C1C[C@H]2CC[C@@H](C1)N2C.O=C(O)C(=O)O
InChIInChI=1S/C13H23NO2.C2H2O4/c1-3-4-7-16-13(15)10-8-11-5-6-12(9-10)14(11)2;3-1(4)2(5)6/h10-12H,3-9H2,1-2H3;(H,3,4)(H,5,6)/t10?,11-,12+;
InChIKeyAWYLOMNKPZMTQR-YSEZWWCESA-N
XLogP1.36
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.36
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'}

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Frequently Asked Questions

What is the IUPAC name of butyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate;oxalic acid?
The IUPAC name of butyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate;oxalic acid (CID 23661473) is butyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate;oxalic acid.
What is the SMILES notation for butyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate;oxalic acid?
The canonical SMILES for butyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate;oxalic acid is CCCCOC(=O)C1C[C@H]2CC[C@@H](C1)N2C.O=C(O)C(=O)O.
What is the InChIKey of butyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate;oxalic acid?
The InChIKey is AWYLOMNKPZMTQR-YSEZWWCESA-N. The full InChI is InChI=1S/C13H23NO2.C2H2O4/c1-3-4-7-16-13(15)10-8-11-5-6-12(9-10)14(11)2;3-1(4)2(5)6/h10-12H,3-9H2,1-2H3;(H,3,4)(H,5,6)/t10?,11-,12+;.
What are the key properties of butyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate;oxalic acid?
butyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate;oxalic acid has a molecular weight of 315.37 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate;oxalic acid is sourced from PubChem (CID 23661473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).