tert-butyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methoxy-3-oxo-1H-indene-2-carboxylate

C20H27NO7 — CID 122381321

IUPACtert-butyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methoxy-3-oxo-1H-indene-2-carboxylate
SMILESCOc1ccc2c(c1)C(=O)C(C(=O)OC(C)(C)C)(N(O)C(=O)OC(C)(C)C)C2
InChIInChI=1S/C20H27NO7/c1-18(2,3)27-16(23)20(21(25)17(24)28-19(4,5)6)11-12-8-9-13(26-7)10-14(12)15(20)22/h8-10,25H,11H2,1-7H3
InChIKeyCBYURSIHBJNGJU-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.14
Rot. Bonds3

About tert-butyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methoxy-3-oxo-1H-indene-2-carboxylate

tert-butyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methoxy-3-oxo-1H-indene-2-carboxylate (PubChem CID 122381321) has the molecular formula C20H27NO7 and a molecular weight of 393.44 g/mol. Its IUPAC name is tert-butyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methoxy-3-oxo-1H-indene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methoxy-3-oxo-1H-indene-2-carboxylate
PubChem CID122381321
Molecular FormulaC20H27NO7
Molecular Weight393.44 g/mol
Exact Mass393.18
IUPAC Nametert-butyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methoxy-3-oxo-1H-indene-2-carboxylate
SMILESCOc1ccc2c(c1)C(=O)C(C(=O)OC(C)(C)C)(N(O)C(=O)OC(C)(C)C)C2
InChIInChI=1S/C20H27NO7/c1-18(2,3)27-16(23)20(21(25)17(24)28-19(4,5)6)11-12-8-9-13(26-7)10-14(12)15(20)22/h8-10,25H,11H2,1-7H3
InChIKeyCBYURSIHBJNGJU-UHFFFAOYSA-N
XLogP3.14
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-1H-indene-2-carboxylate
CID 122381333
tert-butyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 122381323
methyl (2S)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-5-methoxy-3-oxo-1H-indene-2-carboxylate
CID 45102454
tert-butyl (2R)-6-methoxy-3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate
CID 102166533
tert-butyl N-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)carbamate
CID 67498547
2-acetyl-6-methoxy-2-(3-oxobutyl)-3H-inden-1-one
CID 58591894
methyl 5-methoxy-3-oxo-2-[2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]-1H-indene-2-carboxylate
CID 122377038
tert-butyl 5-methyl-3-oxo-2-(trifluoromethylsulfanyl)-1H-indene-2-carboxylate
CID 102529673
tert-butyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate
CID 15965724
ethyl (2S)-2-chloro-7-methoxy-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 101498334
6-methoxy-3,3-dimethyl-1H-isothiochromen-4-one
CID 82888811
tert-butyl N-[1-(4-chlorophenyl)-8-methoxy-4-oxo-3,5-dihydro-2-benzazepin-3-yl]carbamate
CID 158459624

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methoxy-3-oxo-1H-indene-2-carboxylate?
The IUPAC name of tert-butyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methoxy-3-oxo-1H-indene-2-carboxylate (CID 122381321) is tert-butyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methoxy-3-oxo-1H-indene-2-carboxylate.
What is the SMILES notation for tert-butyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methoxy-3-oxo-1H-indene-2-carboxylate?
The canonical SMILES for tert-butyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methoxy-3-oxo-1H-indene-2-carboxylate is COc1ccc2c(c1)C(=O)C(C(=O)OC(C)(C)C)(N(O)C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methoxy-3-oxo-1H-indene-2-carboxylate?
The InChIKey is CBYURSIHBJNGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO7/c1-18(2,3)27-16(23)20(21(25)17(24)28-19(4,5)6)11-12-8-9-13(26-7)10-14(12)15(20)22/h8-10,25H,11H2,1-7H3.
What are the key properties of tert-butyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methoxy-3-oxo-1H-indene-2-carboxylate?
tert-butyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methoxy-3-oxo-1H-indene-2-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methoxy-3-oxo-1H-indene-2-carboxylate is sourced from PubChem (CID 122381321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).