ethyl 2-[9H-fluoren-9-ylmethoxycarbonyl(hydroxy)amino]-2-methyl-3-oxobutanoate

C22H23NO6 — CID 102337465

IUPACethyl 2-[9H-fluoren-9-ylmethoxycarbonyl(hydroxy)amino]-2-methyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(C(C)=O)N(O)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H23NO6/c1-4-28-20(25)22(3,14(2)24)23(27)21(26)29-13-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,19,27H,4,13H2,1-3H3
InChIKeyMINDHYKNZMJFSM-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.54
Rot. Bonds6

About ethyl 2-[9H-fluoren-9-ylmethoxycarbonyl(hydroxy)amino]-2-methyl-3-oxobutanoate

ethyl 2-[9H-fluoren-9-ylmethoxycarbonyl(hydroxy)amino]-2-methyl-3-oxobutanoate (PubChem CID 102337465) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is ethyl 2-[9H-fluoren-9-ylmethoxycarbonyl(hydroxy)amino]-2-methyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[9H-fluoren-9-ylmethoxycarbonyl(hydroxy)amino]-2-methyl-3-oxobutanoate
PubChem CID102337465
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Nameethyl 2-[9H-fluoren-9-ylmethoxycarbonyl(hydroxy)amino]-2-methyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(C(C)=O)N(O)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H23NO6/c1-4-28-20(25)22(3,14(2)24)23(27)21(26)29-13-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,19,27H,4,13H2,1-3H3
InChIKeyMINDHYKNZMJFSM-UHFFFAOYSA-N
XLogP3.54
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.54
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'}

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Related Compounds

9H-fluoren-9-ylmethyl N-hydroxy-N-propylcarbamate
CID 86810454
9H-fluoren-9-ylmethyl N-amino-N-methylcarbamate
CID 10563828
9H-fluoren-9-ylmethyl 2-amino-2-methylpropanoate
CID 59446298
(2S)-3-(9H-fluoren-9-ylmethoxy)-2-methyl-3-oxo-2-(N-phenylanilino)propanoic acid
CID 68509314
9H-fluoren-9-ylmethyl N-phenyl-N-propanoylcarbamate
CID 54097976
2-amino-4-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
CID 91199963
2-[ethoxy(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
CID 176719721
2-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
CID 23159222
4-(9H-fluoren-9-ylmethoxy)-2-(hydroxymethyl)-2-methyl-4-oxobutanoic acid
CID 160737681
9H-fluoren-9-ylmethyl N-amino-N-phenylcarbamate
CID 155637511
9H-fluoren-9-ylmethyl 2-but-2-enyl-2-methylhex-4-enoate
CID 161425763
(2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 18650330

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[9H-fluoren-9-ylmethoxycarbonyl(hydroxy)amino]-2-methyl-3-oxobutanoate?
The IUPAC name of ethyl 2-[9H-fluoren-9-ylmethoxycarbonyl(hydroxy)amino]-2-methyl-3-oxobutanoate (CID 102337465) is ethyl 2-[9H-fluoren-9-ylmethoxycarbonyl(hydroxy)amino]-2-methyl-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[9H-fluoren-9-ylmethoxycarbonyl(hydroxy)amino]-2-methyl-3-oxobutanoate?
The canonical SMILES for ethyl 2-[9H-fluoren-9-ylmethoxycarbonyl(hydroxy)amino]-2-methyl-3-oxobutanoate is CCOC(=O)C(C)(C(C)=O)N(O)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of ethyl 2-[9H-fluoren-9-ylmethoxycarbonyl(hydroxy)amino]-2-methyl-3-oxobutanoate?
The InChIKey is MINDHYKNZMJFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6/c1-4-28-20(25)22(3,14(2)24)23(27)21(26)29-13-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,19,27H,4,13H2,1-3H3.
What are the key properties of ethyl 2-[9H-fluoren-9-ylmethoxycarbonyl(hydroxy)amino]-2-methyl-3-oxobutanoate?
ethyl 2-[9H-fluoren-9-ylmethoxycarbonyl(hydroxy)amino]-2-methyl-3-oxobutanoate has a molecular weight of 397.43 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[9H-fluoren-9-ylmethoxycarbonyl(hydroxy)amino]-2-methyl-3-oxobutanoate is sourced from PubChem (CID 102337465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).