methyl (1R,2R,3S,5S)-3-butanoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C14H23NO4 — CID 102446022

IUPACmethyl (1R,2R,3S,5S)-3-butanoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCCCC(=O)O[C@H]1C[C@@H]2CC[C@H]([C@H]1C(=O)OC)N2C
InChIInChI=1S/C14H23NO4/c1-4-5-12(16)19-11-8-9-6-7-10(15(9)2)13(11)14(17)18-3/h9-11,13H,4-8H2,1-3H3/t9-,10+,11-,13+/m0/s1
InChIKeyKIMKIPBXRJWOGF-SRRSOLGSSA-N
MW269.34 g/mol
LogP1.35
Rot. Bonds4

About methyl (1R,2R,3S,5S)-3-butanoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (1R,2R,3S,5S)-3-butanoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 102446022) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is methyl (1R,2R,3S,5S)-3-butanoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3S,5S)-3-butanoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID102446022
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Namemethyl (1R,2R,3S,5S)-3-butanoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCCCC(=O)O[C@H]1C[C@@H]2CC[C@H]([C@H]1C(=O)OC)N2C
InChIInChI=1S/C14H23NO4/c1-4-5-12(16)19-11-8-9-6-7-10(15(9)2)13(11)14(17)18-3/h9-11,13H,4-8H2,1-3H3/t9-,10+,11-,13+/m0/s1
InChIKeyKIMKIPBXRJWOGF-SRRSOLGSSA-N
XLogP1.35
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1R,2R,3S,5S)-3-butanoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,3S,5S)-3-butanoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (1R,2R,3S,5S)-3-butanoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 102446022) is methyl (1R,2R,3S,5S)-3-butanoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (1R,2R,3S,5S)-3-butanoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (1R,2R,3S,5S)-3-butanoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is CCCC(=O)O[C@H]1C[C@@H]2CC[C@H]([C@H]1C(=O)OC)N2C.
What is the InChIKey of methyl (1R,2R,3S,5S)-3-butanoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is KIMKIPBXRJWOGF-SRRSOLGSSA-N. The full InChI is InChI=1S/C14H23NO4/c1-4-5-12(16)19-11-8-9-6-7-10(15(9)2)13(11)14(17)18-3/h9-11,13H,4-8H2,1-3H3/t9-,10+,11-,13+/m0/s1.
What are the key properties of methyl (1R,2R,3S,5S)-3-butanoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (1R,2R,3S,5S)-3-butanoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 269.34 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3S,5S)-3-butanoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 102446022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).