2-methyl-N-[(3S)-1-oxaspiro[4.5]decan-3-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide

C19H25NO4 — CID 126448012

IUPAC2-methyl-N-[(3S)-1-oxaspiro[4.5]decan-3-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
SMILESCc1oc2c(c1C(=O)N[C@@H]1COC3(CCCCC3)C1)C(=O)CCC2
InChIInChI=1S/C19H25NO4/c1-12-16(17-14(21)6-5-7-15(17)24-12)18(22)20-13-10-19(23-11-13)8-3-2-4-9-19/h13H,2-11H2,1H3,(H,20,22)/t13-/m0/s1
InChIKeyKMLOOSANEHVJRW-ZDUSSCGKSA-N
MW331.41 g/mol
LogP3.33
Rot. Bonds2

About 2-methyl-N-[(3S)-1-oxaspiro[4.5]decan-3-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide

2-methyl-N-[(3S)-1-oxaspiro[4.5]decan-3-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide (PubChem CID 126448012) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 2-methyl-N-[(3S)-1-oxaspiro[4.5]decan-3-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[(3S)-1-oxaspiro[4.5]decan-3-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
PubChem CID126448012
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name2-methyl-N-[(3S)-1-oxaspiro[4.5]decan-3-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
SMILESCc1oc2c(c1C(=O)N[C@@H]1COC3(CCCCC3)C1)C(=O)CCC2
InChIInChI=1S/C19H25NO4/c1-12-16(17-14(21)6-5-7-15(17)24-12)18(22)20-13-10-19(23-11-13)8-3-2-4-9-19/h13H,2-11H2,1H3,(H,20,22)/t13-/m0/s1
InChIKeyKMLOOSANEHVJRW-ZDUSSCGKSA-N
XLogP3.33
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(3S)-1-oxaspiro[4.5]decan-3-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide?
The IUPAC name of 2-methyl-N-[(3S)-1-oxaspiro[4.5]decan-3-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide (CID 126448012) is 2-methyl-N-[(3S)-1-oxaspiro[4.5]decan-3-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-methyl-N-[(3S)-1-oxaspiro[4.5]decan-3-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-methyl-N-[(3S)-1-oxaspiro[4.5]decan-3-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide is Cc1oc2c(c1C(=O)N[C@@H]1COC3(CCCCC3)C1)C(=O)CCC2.
What is the InChIKey of 2-methyl-N-[(3S)-1-oxaspiro[4.5]decan-3-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide?
The InChIKey is KMLOOSANEHVJRW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H25NO4/c1-12-16(17-14(21)6-5-7-15(17)24-12)18(22)20-13-10-19(23-11-13)8-3-2-4-9-19/h13H,2-11H2,1H3,(H,20,22)/t13-/m0/s1.
What are the key properties of 2-methyl-N-[(3S)-1-oxaspiro[4.5]decan-3-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide?
2-methyl-N-[(3S)-1-oxaspiro[4.5]decan-3-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide has a molecular weight of 331.41 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(3S)-1-oxaspiro[4.5]decan-3-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide is sourced from PubChem (CID 126448012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).