2-methyl-N-[(3S)-1-oxaspiro[4.4]nonan-3-yl]-1-benzofuran-5-carboxamide

C18H21NO3 — CID 97145621

IUPAC2-methyl-N-[(3S)-1-oxaspiro[4.4]nonan-3-yl]-1-benzofuran-5-carboxamide
SMILESCc1cc2cc(C(=O)N[C@@H]3COC4(CCCC4)C3)ccc2o1
InChIInChI=1S/C18H21NO3/c1-12-8-14-9-13(4-5-16(14)22-12)17(20)19-15-10-18(21-11-15)6-2-3-7-18/h4-5,8-9,15H,2-3,6-7,10-11H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeyHVWFAOTXBPKRHD-HNNXBMFYSA-N
MW299.37 g/mol
LogP3.57
Rot. Bonds2

About 2-methyl-N-[(3S)-1-oxaspiro[4.4]nonan-3-yl]-1-benzofuran-5-carboxamide

2-methyl-N-[(3S)-1-oxaspiro[4.4]nonan-3-yl]-1-benzofuran-5-carboxamide (PubChem CID 97145621) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-methyl-N-[(3S)-1-oxaspiro[4.4]nonan-3-yl]-1-benzofuran-5-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[(3S)-1-oxaspiro[4.4]nonan-3-yl]-1-benzofuran-5-carboxamide
PubChem CID97145621
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name2-methyl-N-[(3S)-1-oxaspiro[4.4]nonan-3-yl]-1-benzofuran-5-carboxamide
SMILESCc1cc2cc(C(=O)N[C@@H]3COC4(CCCC4)C3)ccc2o1
InChIInChI=1S/C18H21NO3/c1-12-8-14-9-13(4-5-16(14)22-12)17(20)19-15-10-18(21-11-15)6-2-3-7-18/h4-5,8-9,15H,2-3,6-7,10-11H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeyHVWFAOTXBPKRHD-HNNXBMFYSA-N
XLogP3.57
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(3S)-1-oxaspiro[4.4]nonan-3-yl]-1-benzofuran-5-carboxamide?
The IUPAC name of 2-methyl-N-[(3S)-1-oxaspiro[4.4]nonan-3-yl]-1-benzofuran-5-carboxamide (CID 97145621) is 2-methyl-N-[(3S)-1-oxaspiro[4.4]nonan-3-yl]-1-benzofuran-5-carboxamide.
What is the SMILES notation for 2-methyl-N-[(3S)-1-oxaspiro[4.4]nonan-3-yl]-1-benzofuran-5-carboxamide?
The canonical SMILES for 2-methyl-N-[(3S)-1-oxaspiro[4.4]nonan-3-yl]-1-benzofuran-5-carboxamide is Cc1cc2cc(C(=O)N[C@@H]3COC4(CCCC4)C3)ccc2o1.
What is the InChIKey of 2-methyl-N-[(3S)-1-oxaspiro[4.4]nonan-3-yl]-1-benzofuran-5-carboxamide?
The InChIKey is HVWFAOTXBPKRHD-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-12-8-14-9-13(4-5-16(14)22-12)17(20)19-15-10-18(21-11-15)6-2-3-7-18/h4-5,8-9,15H,2-3,6-7,10-11H2,1H3,(H,19,20)/t15-/m0/s1.
What are the key properties of 2-methyl-N-[(3S)-1-oxaspiro[4.4]nonan-3-yl]-1-benzofuran-5-carboxamide?
2-methyl-N-[(3S)-1-oxaspiro[4.4]nonan-3-yl]-1-benzofuran-5-carboxamide has a molecular weight of 299.37 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(3S)-1-oxaspiro[4.4]nonan-3-yl]-1-benzofuran-5-carboxamide is sourced from PubChem (CID 97145621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).