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

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

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Related Compounds

tert-butyl N-[(3S)-6-dimethylphosphoryl-2,3-dihydro-1-benzofuran-3-yl]-N-methylcarbamate
CID 171487776
methyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 59505713
methyl (5S,8S)-5-(3,4-dichlorophenyl)-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 59143820
methyl 3-[acetyl(amino)amino]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 54545731
methyl 3-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]methylamino]-4-(trifluoromethyl)benzoate
CID 166745646
methyl 3-methyl-4-(oxiran-2-yl)benzoate
CID 176562012
methyl (5S)-5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
CID 155904773
methyl 3-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate
CID 101478873
methyl 3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
CID 84633500
methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylcarbamothioylamino]-3,4-dihydro-2H-chromene-6-carboxylate
CID 168919146
tert-butyl N-[(3R)-6-methoxy-2,3-dihydro-1-benzofuran-3-yl]carbamate
CID 134129728
methyl 3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
CID 138551116

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).