methyl (1S,2S,4R,6R,9S)-4-butoxy-9-butyl-2-methyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate

C19H31NO6 — CID 70311735

IUPACmethyl (1S,2S,4R,6R,9S)-4-butoxy-9-butyl-2-methyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
SMILESCCCCO[C@H]1C[C@H]2C(=O)N3[C@H](CCCC)OC[C@@]3(C(=O)OC)[C@@]2(C)O1
InChIInChI=1S/C19H31NO6/c1-5-7-9-14-20-16(21)13-11-15(24-10-8-6-2)26-18(13,3)19(20,12-25-14)17(22)23-4/h13-15H,5-12H2,1-4H3/t13-,14-,15+,18-,19+/m0/s1
InChIKeyJGDTYXONRCVFFU-IJCKYZCQSA-N
MW369.46 g/mol
LogP2.22
Rot. Bonds8

About methyl (1S,2S,4R,6R,9S)-4-butoxy-9-butyl-2-methyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate

methyl (1S,2S,4R,6R,9S)-4-butoxy-9-butyl-2-methyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate (PubChem CID 70311735) has the molecular formula C19H31NO6 and a molecular weight of 369.46 g/mol. Its IUPAC name is methyl (1S,2S,4R,6R,9S)-4-butoxy-9-butyl-2-methyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,4R,6R,9S)-4-butoxy-9-butyl-2-methyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
PubChem CID70311735
Molecular FormulaC19H31NO6
Molecular Weight369.46 g/mol
Exact Mass369.22
IUPAC Namemethyl (1S,2S,4R,6R,9S)-4-butoxy-9-butyl-2-methyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
SMILESCCCCO[C@H]1C[C@H]2C(=O)N3[C@H](CCCC)OC[C@@]3(C(=O)OC)[C@@]2(C)O1
InChIInChI=1S/C19H31NO6/c1-5-7-9-14-20-16(21)13-11-15(24-10-8-6-2)26-18(13,3)19(20,12-25-14)17(22)23-4/h13-15H,5-12H2,1-4H3/t13-,14-,15+,18-,19+/m0/s1
InChIKeyJGDTYXONRCVFFU-IJCKYZCQSA-N
XLogP2.22
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1S,2S,4R,6R,9S)-4-butoxy-9-butyl-2-methyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate 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 methyl (1S,2S,4R,6R,9S)-4-butoxy-9-butyl-2-methyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate?
The IUPAC name of methyl (1S,2S,4R,6R,9S)-4-butoxy-9-butyl-2-methyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate (CID 70311735) is methyl (1S,2S,4R,6R,9S)-4-butoxy-9-butyl-2-methyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate.
What is the SMILES notation for methyl (1S,2S,4R,6R,9S)-4-butoxy-9-butyl-2-methyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate?
The canonical SMILES for methyl (1S,2S,4R,6R,9S)-4-butoxy-9-butyl-2-methyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate is CCCCO[C@H]1C[C@H]2C(=O)N3[C@H](CCCC)OC[C@@]3(C(=O)OC)[C@@]2(C)O1.
What is the InChIKey of methyl (1S,2S,4R,6R,9S)-4-butoxy-9-butyl-2-methyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate?
The InChIKey is JGDTYXONRCVFFU-IJCKYZCQSA-N. The full InChI is InChI=1S/C19H31NO6/c1-5-7-9-14-20-16(21)13-11-15(24-10-8-6-2)26-18(13,3)19(20,12-25-14)17(22)23-4/h13-15H,5-12H2,1-4H3/t13-,14-,15+,18-,19+/m0/s1.
What are the key properties of methyl (1S,2S,4R,6R,9S)-4-butoxy-9-butyl-2-methyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate?
methyl (1S,2S,4R,6R,9S)-4-butoxy-9-butyl-2-methyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate has a molecular weight of 369.46 g/mol, XLogP of 2.22, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,4R,6R,9S)-4-butoxy-9-butyl-2-methyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate is sourced from PubChem (CID 70311735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).