methyl 7-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-oxochromene-3-carboxylate

C19H23NO7 — CID 139246790

IUPACmethyl 7-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-oxochromene-3-carboxylate
SMILESCOC(=O)c1cc2ccc(OC[C@H](C)NC(=O)OC(C)(C)C)cc2oc1=O
InChIInChI=1S/C19H23NO7/c1-11(20-18(23)27-19(2,3)4)10-25-13-7-6-12-8-14(16(21)24-5)17(22)26-15(12)9-13/h6-9,11H,10H2,1-5H3,(H,20,23)/t11-/m0/s1
InChIKeyFVOORBMQRVRUAS-NSHDSACASA-N
MW377.39 g/mol
LogP2.87
Rot. Bonds5

About methyl 7-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-oxochromene-3-carboxylate

methyl 7-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-oxochromene-3-carboxylate (PubChem CID 139246790) has the molecular formula C19H23NO7 and a molecular weight of 377.39 g/mol. Its IUPAC name is methyl 7-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-oxochromene-3-carboxylate
PubChem CID139246790
Molecular FormulaC19H23NO7
Molecular Weight377.39 g/mol
Exact Mass377.15
IUPAC Namemethyl 7-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-oxochromene-3-carboxylate
SMILESCOC(=O)c1cc2ccc(OC[C@H](C)NC(=O)OC(C)(C)C)cc2oc1=O
InChIInChI=1S/C19H23NO7/c1-11(20-18(23)27-19(2,3)4)10-25-13-7-6-12-8-14(16(21)24-5)17(22)26-15(12)9-13/h6-9,11H,10H2,1-5H3,(H,20,23)/t11-/m0/s1
InChIKeyFVOORBMQRVRUAS-NSHDSACASA-N
XLogP2.87
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

N-cyclopentyl-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 907403
N-cyclohexyl-2-[(2-oxo-2H-chromen-7-yl)oxy]acetamide
CID 2090716
N-Cyclopentyl-2-(4-methyl-2-oxo-2H-chromen-7-yloxy)-propionamide
CID 3111907
7-[2-(diethylamino)ethoxy]-2H-chromen-2-one
CID 242288
(4-cyclohexyloxyphenyl)methyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
CID 89587550
3-Carboxamido coumarin, 43
CID 42618009
2-oxo-2H-chromen-7-yl 3-((tert-butoxycarbonyl)amino)propanoate
CID 657485
2-(Tert-butoxycarbonylamino)propionic acid (2-ketochromen-7-yl) ester
CID 657684
2-oxo-2H-chromen-7-yl 4-morpholinecarboxylate
CID 847634
2-(4-Methyl-2-oxo-2H-chromen-7-yloxy)-N-phenethyl-acetamide
CID 907575
N-cyclohexyl-7-methoxy-2-oxochromene-3-carboxamide
CID 935150
[2-(Cyclopropylamino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2365788

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-oxochromene-3-carboxylate?
The IUPAC name of methyl 7-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-oxochromene-3-carboxylate (CID 139246790) is methyl 7-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-oxochromene-3-carboxylate.
What is the SMILES notation for methyl 7-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-oxochromene-3-carboxylate?
The canonical SMILES for methyl 7-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-oxochromene-3-carboxylate is COC(=O)c1cc2ccc(OC[C@H](C)NC(=O)OC(C)(C)C)cc2oc1=O.
What is the InChIKey of methyl 7-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-oxochromene-3-carboxylate?
The InChIKey is FVOORBMQRVRUAS-NSHDSACASA-N. The full InChI is InChI=1S/C19H23NO7/c1-11(20-18(23)27-19(2,3)4)10-25-13-7-6-12-8-14(16(21)24-5)17(22)26-15(12)9-13/h6-9,11H,10H2,1-5H3,(H,20,23)/t11-/m0/s1.
What are the key properties of methyl 7-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-oxochromene-3-carboxylate?
methyl 7-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-oxochromene-3-carboxylate has a molecular weight of 377.39 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-oxochromene-3-carboxylate is sourced from PubChem (CID 139246790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).