CID 59111622

C12H15BF3N3O4 — CID 59111622

IUPAC—
SMILES[B]C(=O)N1CCN(C(=O)OCC=C)[C@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C12H15BF3N3O4/c1-2-5-23-11(22)19-4-3-18(10(13)21)6-8(19)9(20)17-7-12(14,15)16/h2,8H,1,3-7H2,(H,17,20)/t8-/m0/s1
InChIKeyWYSZVTJCVRJJQS-QMMMGPOBSA-N
MW333.08 g/mol
LogP0.26
Rot. Bonds4

About CID 59111622

CID 59111622 (PubChem CID 59111622) has the molecular formula C12H15BF3N3O4 and a molecular weight of 333.08 g/mol.

Molecular Properties

Compound NameCID 59111622
PubChem CID59111622
Molecular FormulaC12H15BF3N3O4
Molecular Weight333.08 g/mol
Exact Mass333.11
IUPAC Name—
SMILES[B]C(=O)N1CCN(C(=O)OCC=C)[C@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C12H15BF3N3O4/c1-2-5-23-11(22)19-4-3-18(10(13)21)6-8(19)9(20)17-7-12(14,15)16/h2,8H,1,3-7H2,(H,17,20)/t8-/m0/s1
InChIKeyWYSZVTJCVRJJQS-QMMMGPOBSA-N
XLogP0.26
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.08
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-O-tert-butyl 1-O-prop-2-enyl 2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylate;ethane
CID 142189505
2-methyl-2-[(3S)-4-prop-2-enoxycarbonyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]propanoic acid
CID 59108708
prop-2-enyl 4-(2-methylbut-3-yn-2-yl)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
CID 72519180
benzyl (2S)-4-(2-methylbut-3-yn-2-yl)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
CID 59108639
prop-2-enyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
CID 24885887
4-methylidene-1-prop-2-enoxycarbonylpiperidine-2-carboxylic acid
CID 167731596
1-ethyl-4-prop-2-enoxycarbonylpiperazine-2-carboxylic acid
CID 167729197
2,2,2-trifluoroethyl (2S)-2-(2,2-dimethylpropylcarbamoyl)pyrrolidine-1-carboxylate
CID 95243271
ditert-butyl (2R)-2-(methoxymethylcarbamoyl)piperazine-1,4-dicarboxylate
CID 90099640
3-O-methyl 4-O-prop-2-enyl morpholine-3,4-dicarboxylate
CID 104774851
2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 123428236
1-O-tert-butyl 4-O-prop-2-enyl 2-(3-ethoxy-3-oxopropyl)piperazine-1,4-dicarboxylate
CID 118183039

Frequently Asked Questions

What is the IUPAC name of CID 59111622?
The IUPAC name of CID 59111622 (CID 59111622) is not available.
What is the SMILES notation for CID 59111622?
The canonical SMILES for CID 59111622 is [B]C(=O)N1CCN(C(=O)OCC=C)[C@H](C(=O)NCC(F)(F)F)C1.
What is the InChIKey of CID 59111622?
The InChIKey is WYSZVTJCVRJJQS-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15BF3N3O4/c1-2-5-23-11(22)19-4-3-18(10(13)21)6-8(19)9(20)17-7-12(14,15)16/h2,8H,1,3-7H2,(H,17,20)/t8-/m0/s1.
What are the key properties of CID 59111622?
CID 59111622 has a molecular weight of 333.08 g/mol, XLogP of 0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59111622 is sourced from PubChem (CID 59111622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).