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

C19H25NO6 — CID 122381333

IUPACtert-butyl (2R)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-1H-indene-2-carboxylate
SMILESCC(C)(C)OC(=O)N(O)[C@]1(C(=O)OC(C)(C)C)Cc2ccccc2C1=O
InChIInChI=1S/C19H25NO6/c1-17(2,3)25-15(22)19(20(24)16(23)26-18(4,5)6)11-12-9-7-8-10-13(12)14(19)21/h7-10,24H,11H2,1-6H3/t19-/m1/s1
InChIKeyPGTMTGIRSSSVTO-LJQANCHMSA-N
MW363.41 g/mol
LogP3.13
Rot. Bonds2

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

tert-butyl (2R)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-1H-indene-2-carboxylate (PubChem CID 122381333) has the molecular formula C19H25NO6 and a molecular weight of 363.41 g/mol. Its IUPAC name is tert-butyl (2R)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-1H-indene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-1H-indene-2-carboxylate
PubChem CID122381333
Molecular FormulaC19H25NO6
Molecular Weight363.41 g/mol
Exact Mass363.17
IUPAC Nametert-butyl (2R)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-1H-indene-2-carboxylate
SMILESCC(C)(C)OC(=O)N(O)[C@]1(C(=O)OC(C)(C)C)Cc2ccccc2C1=O
InChIInChI=1S/C19H25NO6/c1-17(2,3)25-15(22)19(20(24)16(23)26-18(4,5)6)11-12-9-7-8-10-13(12)14(19)21/h7-10,24H,11H2,1-6H3/t19-/m1/s1
InChIKeyPGTMTGIRSSSVTO-LJQANCHMSA-N
XLogP3.13
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.13
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 (2R)-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

Related Compounds

tert-butyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 122381323
tert-butyl (2S)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 134843164
tert-butyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methoxy-3-oxo-1H-indene-2-carboxylate
CID 122381321
tert-butyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate
CID 15965724
tert-butyl N-(2-acetyl-3-oxo-1H-inden-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 122233072
tert-butyl 3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate
CID 69428584
tert-butyl 2-hydroxy-1-oxo-3-phenyl-3,4-dihydronaphthalene-2-carboxylate
CID 102130368
tert-butyl (2R)-2-[(E)-5-methoxy-5-oxopent-2-enyl]-3-oxo-1H-indene-2-carboxylate
CID 102078612
tert-butyl 2-[2-(4-methylphenyl)sulfonylethynyl]-3-oxo-1H-indene-2-carboxylate
CID 102157974
tert-butyl (2R)-2-[(E)-4-(benzenesulfonyl)but-2-enyl]-3-oxo-1H-indene-2-carboxylate
CID 16658429
tert-butyl 2-(1,4-diacetyloxynaphthalen-2-yl)-3-oxo-1H-indene-2-carboxylate
CID 134833199
tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate;2,3-dihydroinden-1-one
CID 163778938

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-1H-indene-2-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-1H-indene-2-carboxylate (CID 122381333) is tert-butyl (2R)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-1H-indene-2-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-1H-indene-2-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-1H-indene-2-carboxylate is CC(C)(C)OC(=O)N(O)[C@]1(C(=O)OC(C)(C)C)Cc2ccccc2C1=O.
What is the InChIKey of tert-butyl (2R)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-1H-indene-2-carboxylate?
The InChIKey is PGTMTGIRSSSVTO-LJQANCHMSA-N. The full InChI is InChI=1S/C19H25NO6/c1-17(2,3)25-15(22)19(20(24)16(23)26-18(4,5)6)11-12-9-7-8-10-13(12)14(19)21/h7-10,24H,11H2,1-6H3/t19-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-1H-indene-2-carboxylate?
tert-butyl (2R)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-1H-indene-2-carboxylate has a molecular weight of 363.41 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-1H-indene-2-carboxylate is sourced from PubChem (CID 122381333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).