methyl 4-methyl-2-[(5-methyl-3a,7a-dihydro-1-benzofuran-2-carbonyl)amino]pentanoate

C17H23NO4 — CID 163615244

IUPACmethyl 4-methyl-2-[(5-methyl-3a,7a-dihydro-1-benzofuran-2-carbonyl)amino]pentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)C1=CC2C=C(C)C=CC2O1
InChIInChI=1S/C17H23NO4/c1-10(2)7-13(17(20)21-4)18-16(19)15-9-12-8-11(3)5-6-14(12)22-15/h5-6,8-10,12-14H,7H2,1-4H3,(H,18,19)
InChIKeyHJKFMTHDPDGSLQ-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.11
Rot. Bonds5

About methyl 4-methyl-2-[(5-methyl-3a,7a-dihydro-1-benzofuran-2-carbonyl)amino]pentanoate

methyl 4-methyl-2-[(5-methyl-3a,7a-dihydro-1-benzofuran-2-carbonyl)amino]pentanoate (PubChem CID 163615244) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is methyl 4-methyl-2-[(5-methyl-3a,7a-dihydro-1-benzofuran-2-carbonyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[(5-methyl-3a,7a-dihydro-1-benzofuran-2-carbonyl)amino]pentanoate
PubChem CID163615244
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Namemethyl 4-methyl-2-[(5-methyl-3a,7a-dihydro-1-benzofuran-2-carbonyl)amino]pentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)C1=CC2C=C(C)C=CC2O1
InChIInChI=1S/C17H23NO4/c1-10(2)7-13(17(20)21-4)18-16(19)15-9-12-8-11(3)5-6-14(12)22-15/h5-6,8-10,12-14H,7H2,1-4H3,(H,18,19)
InChIKeyHJKFMTHDPDGSLQ-UHFFFAOYSA-N
XLogP2.11
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-methyl-2-[(5-methyl-3a,7a-dihydro-1-benzofuran-2-carbonyl)amino]pentanoate 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 4-methyl-2-[(5-methyl-3a,7a-dihydro-1-benzofuran-2-carbonyl)amino]pentanoate?
The IUPAC name of methyl 4-methyl-2-[(5-methyl-3a,7a-dihydro-1-benzofuran-2-carbonyl)amino]pentanoate (CID 163615244) is methyl 4-methyl-2-[(5-methyl-3a,7a-dihydro-1-benzofuran-2-carbonyl)amino]pentanoate.
What is the SMILES notation for methyl 4-methyl-2-[(5-methyl-3a,7a-dihydro-1-benzofuran-2-carbonyl)amino]pentanoate?
The canonical SMILES for methyl 4-methyl-2-[(5-methyl-3a,7a-dihydro-1-benzofuran-2-carbonyl)amino]pentanoate is COC(=O)C(CC(C)C)NC(=O)C1=CC2C=C(C)C=CC2O1.
What is the InChIKey of methyl 4-methyl-2-[(5-methyl-3a,7a-dihydro-1-benzofuran-2-carbonyl)amino]pentanoate?
The InChIKey is HJKFMTHDPDGSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-10(2)7-13(17(20)21-4)18-16(19)15-9-12-8-11(3)5-6-14(12)22-15/h5-6,8-10,12-14H,7H2,1-4H3,(H,18,19).
What are the key properties of methyl 4-methyl-2-[(5-methyl-3a,7a-dihydro-1-benzofuran-2-carbonyl)amino]pentanoate?
methyl 4-methyl-2-[(5-methyl-3a,7a-dihydro-1-benzofuran-2-carbonyl)amino]pentanoate has a molecular weight of 305.37 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[(5-methyl-3a,7a-dihydro-1-benzofuran-2-carbonyl)amino]pentanoate is sourced from PubChem (CID 163615244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).