methyl (3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1-benzofuran-6-carboxylate

C16H21NO5 — CID 171487774

IUPACmethyl (3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1-benzofuran-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OC[C@H]2N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO5/c1-16(2,3)22-15(19)17(4)12-9-21-13-8-10(14(18)20-5)6-7-11(12)13/h6-8,12H,9H2,1-5H3/t12-/m1/s1
InChIKeyMJKNSEXKLJFYJH-GFCCVEGCSA-N
MW307.35 g/mol
LogP2.77
Rot. Bonds2

About methyl (3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1-benzofuran-6-carboxylate

methyl (3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1-benzofuran-6-carboxylate (PubChem CID 171487774) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is methyl (3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1-benzofuran-6-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1-benzofuran-6-carboxylate
PubChem CID171487774
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Namemethyl (3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1-benzofuran-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OC[C@H]2N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO5/c1-16(2,3)22-15(19)17(4)12-9-21-13-8-10(14(18)20-5)6-7-11(12)13/h6-8,12H,9H2,1-5H3/t12-/m1/s1
InChIKeyMJKNSEXKLJFYJH-GFCCVEGCSA-N
XLogP2.77
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1-benzofuran-6-carboxylate?
The IUPAC name of methyl (3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1-benzofuran-6-carboxylate (CID 171487774) is methyl (3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1-benzofuran-6-carboxylate.
What is the SMILES notation for methyl (3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1-benzofuran-6-carboxylate?
The canonical SMILES for methyl (3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1-benzofuran-6-carboxylate is COC(=O)c1ccc2c(c1)OC[C@H]2N(C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1-benzofuran-6-carboxylate?
The InChIKey is MJKNSEXKLJFYJH-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21NO5/c1-16(2,3)22-15(19)17(4)12-9-21-13-8-10(14(18)20-5)6-7-11(12)13/h6-8,12H,9H2,1-5H3/t12-/m1/s1.
What are the key properties of methyl (3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1-benzofuran-6-carboxylate?
methyl (3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1-benzofuran-6-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1-benzofuran-6-carboxylate is sourced from PubChem (CID 171487774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).