ethyl 1-methyl-4-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methylcarbamoyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylate

C19H29NO5 — CID 59364608

IUPACethyl 1-methyl-4-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methylcarbamoyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCCOC(=O)C1CC2(C)OC2CC1C(=O)NCC1CCC2(C)OC2C1
InChIInChI=1S/C19H29NO5/c1-4-23-17(22)13-9-19(3)15(25-19)8-12(13)16(21)20-10-11-5-6-18(2)14(7-11)24-18/h11-15H,4-10H2,1-3H3,(H,20,21)
InChIKeyIPNGXXLEJLQKLH-UHFFFAOYSA-N
MW351.44 g/mol
LogP1.81
Rot. Bonds5

About ethyl 1-methyl-4-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methylcarbamoyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylate

ethyl 1-methyl-4-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methylcarbamoyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 59364608) has the molecular formula C19H29NO5 and a molecular weight of 351.44 g/mol. Its IUPAC name is ethyl 1-methyl-4-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methylcarbamoyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-4-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methylcarbamoyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID59364608
Molecular FormulaC19H29NO5
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC Nameethyl 1-methyl-4-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methylcarbamoyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCCOC(=O)C1CC2(C)OC2CC1C(=O)NCC1CCC2(C)OC2C1
InChIInChI=1S/C19H29NO5/c1-4-23-17(22)13-9-19(3)15(25-19)8-12(13)16(21)20-10-11-5-6-18(2)14(7-11)24-18/h11-15H,4-10H2,1-3H3,(H,20,21)
InChIKeyIPNGXXLEJLQKLH-UHFFFAOYSA-N
XLogP1.81
TPSA80.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 1-methyl-4-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methylcarbamoyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-O-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] 3-O-[(2-methyloxan-4-yl)methyl] 1-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 89288711
3-O-[[(1S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] 1-O-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] propanedioate
CID 89141397
1-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethenyl 4,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 59720790
bis[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate
CID 58908108
3-O-methyl 4-O-[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl] 1-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 59751179
N-[2-[(4,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]ethyl]-4,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxamide
CID 59364622
N,N-diethyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propanamide
CID 59720788
(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 2-(ethoxymethyl)prop-2-enoate
CID 58980578
(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 5-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-3-oxopentanoate
CID 143221226
3-O-methyl 4-O-[2-[(3-methyloxiran-2-yl)methyl]butyl] 1-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 89144209
[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-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 ethyl 1-methyl-4-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methylcarbamoyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of ethyl 1-methyl-4-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methylcarbamoyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 59364608) is ethyl 1-methyl-4-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methylcarbamoyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for ethyl 1-methyl-4-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methylcarbamoyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for ethyl 1-methyl-4-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methylcarbamoyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylate is CCOC(=O)C1CC2(C)OC2CC1C(=O)NCC1CCC2(C)OC2C1.
What is the InChIKey of ethyl 1-methyl-4-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methylcarbamoyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is IPNGXXLEJLQKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO5/c1-4-23-17(22)13-9-19(3)15(25-19)8-12(13)16(21)20-10-11-5-6-18(2)14(7-11)24-18/h11-15H,4-10H2,1-3H3,(H,20,21).
What are the key properties of ethyl 1-methyl-4-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methylcarbamoyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
ethyl 1-methyl-4-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methylcarbamoyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 351.44 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-4-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methylcarbamoyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 59364608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).