tert-butyl 6-fluoro-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-1H-indene-2-carboxylate

C19H24FNO6 — CID 122381327

IUPACtert-butyl 6-fluoro-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-1H-indene-2-carboxylate
SMILESCC(C)(C)OC(=O)N(O)C1(C(=O)OC(C)(C)C)Cc2cc(F)ccc2C1=O
InChIInChI=1S/C19H24FNO6/c1-17(2,3)26-15(23)19(21(25)16(24)27-18(4,5)6)10-11-9-12(20)7-8-13(11)14(19)22/h7-9,25H,10H2,1-6H3
InChIKeyRRAJHYJBGCIOLN-UHFFFAOYSA-N
MW381.40 g/mol
LogP3.27
Rot. Bonds2

About tert-butyl 6-fluoro-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-1H-indene-2-carboxylate

tert-butyl 6-fluoro-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-1H-indene-2-carboxylate (PubChem CID 122381327) has the molecular formula C19H24FNO6 and a molecular weight of 381.40 g/mol. Its IUPAC name is tert-butyl 6-fluoro-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-1H-indene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-fluoro-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-1H-indene-2-carboxylate
PubChem CID122381327
Molecular FormulaC19H24FNO6
Molecular Weight381.40 g/mol
Exact Mass381.16
IUPAC Nametert-butyl 6-fluoro-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-1H-indene-2-carboxylate
SMILESCC(C)(C)OC(=O)N(O)C1(C(=O)OC(C)(C)C)Cc2cc(F)ccc2C1=O
InChIInChI=1S/C19H24FNO6/c1-17(2,3)26-15(23)19(21(25)16(24)27-18(4,5)6)10-11-9-12(20)7-8-13(11)14(19)22/h7-9,25H,10H2,1-6H3
InChIKeyRRAJHYJBGCIOLN-UHFFFAOYSA-N
XLogP3.27
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze tert-butyl 6-fluoro-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-1H-indene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-fluoro-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-1H-indene-2-carboxylate?
The IUPAC name of tert-butyl 6-fluoro-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-1H-indene-2-carboxylate (CID 122381327) is tert-butyl 6-fluoro-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-1H-indene-2-carboxylate.
What is the SMILES notation for tert-butyl 6-fluoro-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-1H-indene-2-carboxylate?
The canonical SMILES for tert-butyl 6-fluoro-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-1H-indene-2-carboxylate is CC(C)(C)OC(=O)N(O)C1(C(=O)OC(C)(C)C)Cc2cc(F)ccc2C1=O.
What is the InChIKey of tert-butyl 6-fluoro-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-1H-indene-2-carboxylate?
The InChIKey is RRAJHYJBGCIOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FNO6/c1-17(2,3)26-15(23)19(21(25)16(24)27-18(4,5)6)10-11-9-12(20)7-8-13(11)14(19)22/h7-9,25H,10H2,1-6H3.
What are the key properties of tert-butyl 6-fluoro-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-1H-indene-2-carboxylate?
tert-butyl 6-fluoro-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-1H-indene-2-carboxylate has a molecular weight of 381.40 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-fluoro-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-1H-indene-2-carboxylate is sourced from PubChem (CID 122381327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).