methyl (1R,4S,5R,6S)-6-hexyl-5-methoxy-1,2-dimethyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxylate

C16H27NO5 — CID 15419790

IUPACmethyl (1R,4S,5R,6S)-6-hexyl-5-methoxy-1,2-dimethyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxylate
SMILESCCCCCC[C@H]1[C@@H](OC)[C@]2(C(=O)OC)O[C@@]1(C)N(C)C2=O
InChIInChI=1S/C16H27NO5/c1-6-7-8-9-10-11-12(20-4)16(14(19)21-5)13(18)17(3)15(11,2)22-16/h11-12H,6-10H2,1-5H3/t11-,12+,15+,16-/m0/s1
InChIKeyMHYFNIVPZHXLBL-OJDYBEQGSA-N
MW313.39 g/mol
LogP1.72
Rot. Bonds7

About methyl (1R,4S,5R,6S)-6-hexyl-5-methoxy-1,2-dimethyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxylate

methyl (1R,4S,5R,6S)-6-hexyl-5-methoxy-1,2-dimethyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxylate (PubChem CID 15419790) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is methyl (1R,4S,5R,6S)-6-hexyl-5-methoxy-1,2-dimethyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,5R,6S)-6-hexyl-5-methoxy-1,2-dimethyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxylate
PubChem CID15419790
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Namemethyl (1R,4S,5R,6S)-6-hexyl-5-methoxy-1,2-dimethyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxylate
SMILESCCCCCC[C@H]1[C@@H](OC)[C@]2(C(=O)OC)O[C@@]1(C)N(C)C2=O
InChIInChI=1S/C16H27NO5/c1-6-7-8-9-10-11-12(20-4)16(14(19)21-5)13(18)17(3)15(11,2)22-16/h11-12H,6-10H2,1-5H3/t11-,12+,15+,16-/m0/s1
InChIKeyMHYFNIVPZHXLBL-OJDYBEQGSA-N
XLogP1.72
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (1R,4S,5R,6S)-6-hexyl-5-methoxy-1,2-dimethyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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trimethyl 5-hexyl-4-oxocyclopentane-1,1,3-tricarboxylate
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methyl (6S,7S,7aR)-5-heptyl-6,7-dihydroxy-7-methyl-2-oxo-7aH-1-benzofuran-6-carboxylate
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methyl (3S,4R,5R)-3-chloro-4-ethenyl-5-octyl-2-oxooxolane-3-carboxylate
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methyl 3-ethyl-2,3-dimethyloxirane-2-carboxylate
CID 12916411
1-dodecyl-3,3-dimethyl-4-methylideneazetidin-2-one
CID 102412122
4,5-diethoxy-1-octyl-3-propylimidazolidin-2-one
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methyl 3-methyl-2-propan-2-yl-3-propyloxirane-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S,5R,6S)-6-hexyl-5-methoxy-1,2-dimethyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxylate?
The IUPAC name of methyl (1R,4S,5R,6S)-6-hexyl-5-methoxy-1,2-dimethyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxylate (CID 15419790) is methyl (1R,4S,5R,6S)-6-hexyl-5-methoxy-1,2-dimethyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxylate.
What is the SMILES notation for methyl (1R,4S,5R,6S)-6-hexyl-5-methoxy-1,2-dimethyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxylate?
The canonical SMILES for methyl (1R,4S,5R,6S)-6-hexyl-5-methoxy-1,2-dimethyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxylate is CCCCCC[C@H]1[C@@H](OC)[C@]2(C(=O)OC)O[C@@]1(C)N(C)C2=O.
What is the InChIKey of methyl (1R,4S,5R,6S)-6-hexyl-5-methoxy-1,2-dimethyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxylate?
The InChIKey is MHYFNIVPZHXLBL-OJDYBEQGSA-N. The full InChI is InChI=1S/C16H27NO5/c1-6-7-8-9-10-11-12(20-4)16(14(19)21-5)13(18)17(3)15(11,2)22-16/h11-12H,6-10H2,1-5H3/t11-,12+,15+,16-/m0/s1.
What are the key properties of methyl (1R,4S,5R,6S)-6-hexyl-5-methoxy-1,2-dimethyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxylate?
methyl (1R,4S,5R,6S)-6-hexyl-5-methoxy-1,2-dimethyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxylate has a molecular weight of 313.39 g/mol, XLogP of 1.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S,5R,6S)-6-hexyl-5-methoxy-1,2-dimethyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxylate is sourced from PubChem (CID 15419790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).