pyridin-2-ylmethyl (2S)-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate

C17H17NO4 — CID 51886133

IUPACpyridin-2-ylmethyl (2S)-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate
SMILESCOc1cc(C(=O)OCc2ccccn2)cc2c1O[C@@H](C)C2
InChIInChI=1S/C17H17NO4/c1-11-7-12-8-13(9-15(20-2)16(12)22-11)17(19)21-10-14-5-3-4-6-18-14/h3-6,8-9,11H,7,10H2,1-2H3/t11-/m0/s1
InChIKeyDKWYXUOXUCWXFB-NSHDSACASA-N
MW299.33 g/mol
LogP2.77
Rot. Bonds4

About pyridin-2-ylmethyl (2S)-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate

pyridin-2-ylmethyl (2S)-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate (PubChem CID 51886133) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is pyridin-2-ylmethyl (2S)-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Namepyridin-2-ylmethyl (2S)-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate
PubChem CID51886133
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Namepyridin-2-ylmethyl (2S)-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate
SMILESCOc1cc(C(=O)OCc2ccccn2)cc2c1O[C@@H](C)C2
InChIInChI=1S/C17H17NO4/c1-11-7-12-8-13(9-15(20-2)16(12)22-11)17(19)21-10-14-5-3-4-6-18-14/h3-6,8-9,11H,7,10H2,1-2H3/t11-/m0/s1
InChIKeyDKWYXUOXUCWXFB-NSHDSACASA-N
XLogP2.77
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl (2S)-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate?
The IUPAC name of pyridin-2-ylmethyl (2S)-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate (CID 51886133) is pyridin-2-ylmethyl (2S)-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate.
What is the SMILES notation for pyridin-2-ylmethyl (2S)-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate?
The canonical SMILES for pyridin-2-ylmethyl (2S)-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate is COc1cc(C(=O)OCc2ccccn2)cc2c1O[C@@H](C)C2.
What is the InChIKey of pyridin-2-ylmethyl (2S)-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate?
The InChIKey is DKWYXUOXUCWXFB-NSHDSACASA-N. The full InChI is InChI=1S/C17H17NO4/c1-11-7-12-8-13(9-15(20-2)16(12)22-11)17(19)21-10-14-5-3-4-6-18-14/h3-6,8-9,11H,7,10H2,1-2H3/t11-/m0/s1.
What are the key properties of pyridin-2-ylmethyl (2S)-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate?
pyridin-2-ylmethyl (2S)-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate has a molecular weight of 299.33 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl (2S)-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate is sourced from PubChem (CID 51886133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).