methyl (2S)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-6-methoxy-3-oxo-1H-indene-2-carboxylate

C18H22N2O8 — CID 45101736

IUPACmethyl (2S)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-6-methoxy-3-oxo-1H-indene-2-carboxylate
SMILESCCOC(=O)NN(C(=O)OCC)[C@@]1(C(=O)OC)Cc2cc(OC)ccc2C1=O
InChIInChI=1S/C18H22N2O8/c1-5-27-16(23)19-20(17(24)28-6-2)18(15(22)26-4)10-11-9-12(25-3)7-8-13(11)14(18)21/h7-9H,5-6,10H2,1-4H3,(H,19,23)/t18-/m0/s1
InChIKeyBSXMWLFPKOWYAC-SFHVURJKSA-N
MW394.38 g/mol
LogP1.47
Rot. Bonds5

About methyl (2S)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-6-methoxy-3-oxo-1H-indene-2-carboxylate

methyl (2S)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-6-methoxy-3-oxo-1H-indene-2-carboxylate (PubChem CID 45101736) has the molecular formula C18H22N2O8 and a molecular weight of 394.38 g/mol. Its IUPAC name is methyl (2S)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-6-methoxy-3-oxo-1H-indene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-6-methoxy-3-oxo-1H-indene-2-carboxylate
PubChem CID45101736
Molecular FormulaC18H22N2O8
Molecular Weight394.38 g/mol
Exact Mass394.14
IUPAC Namemethyl (2S)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-6-methoxy-3-oxo-1H-indene-2-carboxylate
SMILESCCOC(=O)NN(C(=O)OCC)[C@@]1(C(=O)OC)Cc2cc(OC)ccc2C1=O
InChIInChI=1S/C18H22N2O8/c1-5-27-16(23)19-20(17(24)28-6-2)18(15(22)26-4)10-11-9-12(25-3)7-8-13(11)14(18)21/h7-9H,5-6,10H2,1-4H3,(H,19,23)/t18-/m0/s1
InChIKeyBSXMWLFPKOWYAC-SFHVURJKSA-N
XLogP1.47
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-6-methoxy-3-oxo-1H-indene-2-carboxylate?
The IUPAC name of methyl (2S)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-6-methoxy-3-oxo-1H-indene-2-carboxylate (CID 45101736) is methyl (2S)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-6-methoxy-3-oxo-1H-indene-2-carboxylate.
What is the SMILES notation for methyl (2S)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-6-methoxy-3-oxo-1H-indene-2-carboxylate?
The canonical SMILES for methyl (2S)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-6-methoxy-3-oxo-1H-indene-2-carboxylate is CCOC(=O)NN(C(=O)OCC)[C@@]1(C(=O)OC)Cc2cc(OC)ccc2C1=O.
What is the InChIKey of methyl (2S)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-6-methoxy-3-oxo-1H-indene-2-carboxylate?
The InChIKey is BSXMWLFPKOWYAC-SFHVURJKSA-N. The full InChI is InChI=1S/C18H22N2O8/c1-5-27-16(23)19-20(17(24)28-6-2)18(15(22)26-4)10-11-9-12(25-3)7-8-13(11)14(18)21/h7-9H,5-6,10H2,1-4H3,(H,19,23)/t18-/m0/s1.
What are the key properties of methyl (2S)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-6-methoxy-3-oxo-1H-indene-2-carboxylate?
methyl (2S)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-6-methoxy-3-oxo-1H-indene-2-carboxylate has a molecular weight of 394.38 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-6-methoxy-3-oxo-1H-indene-2-carboxylate is sourced from PubChem (CID 45101736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).