[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

C19H29NO6 — CID 59364606

IUPAC[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
SMILESCC12CCC(C(=O)NCC(O)COC(=O)C3CCC4(C)OC4C3)CC1O2
InChIInChI=1S/C19H29NO6/c1-18-5-3-11(7-14(18)25-18)16(22)20-9-13(21)10-24-17(23)12-4-6-19(2)15(8-12)26-19/h11-15,21H,3-10H2,1-2H3,(H,20,22)
InChIKeyNDCRIKDKZZUTIH-UHFFFAOYSA-N
MW367.44 g/mol
LogP0.92
Rot. Bonds6

About [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

[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 (PubChem CID 59364606) has the molecular formula C19H29NO6 and a molecular weight of 367.44 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID59364606
Molecular FormulaC19H29NO6
Molecular Weight367.44 g/mol
Exact Mass367.20
IUPAC Name[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
SMILESCC12CCC(C(=O)NCC(O)COC(=O)C3CCC4(C)OC4C3)CC1O2
InChIInChI=1S/C19H29NO6/c1-18-5-3-11(7-14(18)25-18)16(22)20-9-13(21)10-24-17(23)12-4-6-19(2)15(8-12)26-19/h11-15,21H,3-10H2,1-2H3,(H,20,22)
InChIKeyNDCRIKDKZZUTIH-UHFFFAOYSA-N
XLogP0.92
TPSA100.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

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
[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
amino (1R,3R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 159481810
[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
[4,4-dimethyl-2-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypentyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 141442111
3-methoxybutyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 59735639
nonyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58963703
7-methyloctyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 143250428
6-methyl-N-[[5-[[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]methyl]thiophen-2-yl]methyl]-7-oxabicyclo[4.1.0]heptane-3-carboxamide
CID 59364589
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
[3-[hydroxy-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]-2,2-dimethylpropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 143260690
2-[4-(2,3-dimethyloxiran-2-yl)-2-methylbutanoyl]oxyethyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 89046642

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC12CCC(C(=O)NCC(O)COC(=O)C3CCC4(C)OC4C3)CC1O2.
What is the InChIKey of [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?
The InChIKey is NDCRIKDKZZUTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO6/c1-18-5-3-11(7-14(18)25-18)16(22)20-9-13(21)10-24-17(23)12-4-6-19(2)15(8-12)26-19/h11-15,21H,3-10H2,1-2H3,(H,20,22).
What are the key properties of [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?
[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 has a molecular weight of 367.44 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 59364606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).