3-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]butyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate

C20H31NO5 — CID 59364591

IUPAC3-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]butyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(CCOC(=O)C1CCC2(C)OC2C1)NC(=O)C1CCC2(C)OC2C1
InChIInChI=1S/C20H31NO5/c1-12(21-17(22)13-4-7-19(2)15(10-13)25-19)6-9-24-18(23)14-5-8-20(3)16(11-14)26-20/h12-16H,4-11H2,1-3H3,(H,21,22)
InChIKeyGSOCINTZVJLJFH-UHFFFAOYSA-N
MW365.47 g/mol
LogP2.34
Rot. Bonds6

About 3-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]butyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate

3-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]butyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 59364591) has the molecular formula C20H31NO5 and a molecular weight of 365.47 g/mol. Its IUPAC name is 3-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]butyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name3-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]butyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID59364591
Molecular FormulaC20H31NO5
Molecular Weight365.47 g/mol
Exact Mass365.22
IUPAC Name3-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]butyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(CCOC(=O)C1CCC2(C)OC2C1)NC(=O)C1CCC2(C)OC2C1
InChIInChI=1S/C20H31NO5/c1-12(21-17(22)13-4-7-19(2)15(10-13)25-19)6-9-24-18(23)14-5-8-20(3)16(11-14)26-20/h12-16H,4-11H2,1-3H3,(H,21,22)
InChIKeyGSOCINTZVJLJFH-UHFFFAOYSA-N
XLogP2.34
TPSA80.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-methoxybutyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 59735639
7-methyloctyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 143250428
[2,2-dimethyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate;3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxybutyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 159029949
2-[4-(2,3-dimethyloxiran-2-yl)-2-methylbutanoyl]oxyethyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 89046642
6-methyl-N-[1-[1-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]ethylsulfanyl]ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxamide
CID 89059523
[2,2-dimethyl-3-[(1S)-6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 89333800
[2-hydroxy-3-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]propyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 59364606
nonyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58963703
6-methyl-N-[1-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxamide
CID 89059492
6-methyl-N-(1-methylsulfonylethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxamide
CID 89277229
amino (1R,3R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 159481810
[2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxy-2-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxymethyl]propyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58908073

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]butyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of 3-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]butyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 59364591) is 3-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]butyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for 3-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]butyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for 3-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]butyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is CC(CCOC(=O)C1CCC2(C)OC2C1)NC(=O)C1CCC2(C)OC2C1.
What is the InChIKey of 3-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]butyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is GSOCINTZVJLJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO5/c1-12(21-17(22)13-4-7-19(2)15(10-13)25-19)6-9-24-18(23)14-5-8-20(3)16(11-14)26-20/h12-16H,4-11H2,1-3H3,(H,21,22).
What are the key properties of 3-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]butyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
3-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]butyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 365.47 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]butyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 59364591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).