Se-(2-formylphenyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropaneselenoate

C26H23NO4Se — CID 140685282

IUPACSe-(2-formylphenyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropaneselenoate
SMILESCC(C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[Se]c1ccccc1C=O
InChIInChI=1S/C26H23NO4Se/c1-26(2,24(29)32-23-14-8-3-9-17(23)15-28)27-25(30)31-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h3-15,22H,16H2,1-2H3,(H,27,30)
InChIKeyKNWRPSXLWSMDKS-UHFFFAOYSA-N
MW492.43 g/mol
LogP3.67
Rot. Bonds7

About Se-(2-formylphenyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropaneselenoate

Se-(2-formylphenyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropaneselenoate (PubChem CID 140685282) has the molecular formula C26H23NO4Se and a molecular weight of 492.43 g/mol. Its IUPAC name is Se-(2-formylphenyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropaneselenoate.

Molecular Properties

Compound NameSe-(2-formylphenyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropaneselenoate
PubChem CID140685282
Molecular FormulaC26H23NO4Se
Molecular Weight492.43 g/mol
Exact Mass493.08
IUPAC NameSe-(2-formylphenyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropaneselenoate
SMILESCC(C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[Se]c1ccccc1C=O
InChIInChI=1S/C26H23NO4Se/c1-26(2,24(29)32-23-14-8-3-9-17(23)15-28)27-25(30)31-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h3-15,22H,16H2,1-2H3,(H,27,30)
InChIKeyKNWRPSXLWSMDKS-UHFFFAOYSA-N
XLogP3.67
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.43
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoate
CID 6950285
(2,3,4,5,6-pentafluorophenyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoate
CID 56777312
9H-fluoren-9-ylmethyl (2R)-2-(2-formylphenyl)selanylcarbonylpyrrolidine-1-carboxylate
CID 140685279
9H-fluoren-9-ylmethyl N-(2-formylanilino)carbamate
CID 90927729
2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 63310465
(2R)-2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 131697971
9H-fluoren-9-ylmethyl N-(1-fluoro-2-methyl-1-oxobutan-2-yl)carbamate
CID 10315254
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanedioic acid
CID 56924002
benzyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]-2-methylpropanoate
CID 15384394
3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
CID 104866483
(E)-3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
CID 69231916
methyl (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]-methylamino]-3-methylbutanoate
CID 102417698

Frequently Asked Questions

What is the IUPAC name of Se-(2-formylphenyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropaneselenoate?
The IUPAC name of Se-(2-formylphenyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropaneselenoate (CID 140685282) is Se-(2-formylphenyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropaneselenoate.
What is the SMILES notation for Se-(2-formylphenyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropaneselenoate?
The canonical SMILES for Se-(2-formylphenyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropaneselenoate is CC(C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[Se]c1ccccc1C=O.
What is the InChIKey of Se-(2-formylphenyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropaneselenoate?
The InChIKey is KNWRPSXLWSMDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO4Se/c1-26(2,24(29)32-23-14-8-3-9-17(23)15-28)27-25(30)31-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h3-15,22H,16H2,1-2H3,(H,27,30).
What are the key properties of Se-(2-formylphenyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropaneselenoate?
Se-(2-formylphenyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropaneselenoate has a molecular weight of 492.43 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Se-(2-formylphenyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropaneselenoate is sourced from PubChem (CID 140685282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).