CID 177423158

C15H19F2N2O5 — CID 177423158

IUPAC—
SMILESCCOC(=O)C(F)(F)C[C@@H](c1ccccc1)N([O])C(C)(C)[N+](=O)[O-]
InChIInChI=1S/C15H19F2N2O5/c1-4-24-13(20)15(16,17)10-12(11-8-6-5-7-9-11)18(21)14(2,3)19(22)23/h5-9,12H,4,10H2,1-3H3/t12-/m0/s1
InChIKeyKDMLXSJIDPVLEM-LBPRGKRZSA-N
MW345.32 g/mol
LogP2.98
Rot. Bonds8

About CID 177423158

CID 177423158 (PubChem CID 177423158) has the molecular formula C15H19F2N2O5 and a molecular weight of 345.32 g/mol.

Molecular Properties

Compound NameCID 177423158
PubChem CID177423158
Molecular FormulaC15H19F2N2O5
Molecular Weight345.32 g/mol
Exact Mass345.13
IUPAC Name—
SMILESCCOC(=O)C(F)(F)C[C@@H](c1ccccc1)N([O])C(C)(C)[N+](=O)[O-]
InChIInChI=1S/C15H19F2N2O5/c1-4-24-13(20)15(16,17)10-12(11-8-6-5-7-9-11)18(21)14(2,3)19(22)23/h5-9,12H,4,10H2,1-3H3/t12-/m0/s1
InChIKeyKDMLXSJIDPVLEM-LBPRGKRZSA-N
XLogP2.98
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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ethyl (2S,3S)-2-bromo-2-fluoro-3-hydroxy-3-phenylpropanoate
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ethyl (2S)-2-nitro-2-phenylpropanoate
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ethyl 2-benzhydrylsulfanyl-2,2-difluoroacetate
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ethyl 2-fluoro-2-nitro-2-phenylsulfanylacetate
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ethyl (2R,3R)-2-ethyl-2-methyl-4-nitro-3-phenylbutanoate
CID 102216457
diethyl 2-(5-methyl-5-nitro-1-phenylhexyl)propanedioate
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ethyl (2R)-2-phenyl-2-(trifluoromethylsulfanyl)acetate
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ethyl N-(2,2-dibromo-2-nitro-1-phenylethyl)carbamate
CID 56651777
diethyl 2,2-bis(3,3-dimethyl-2-oxo-1-phenylbutyl)propanedioate
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ethyl 3,3,3-trifluoro-2-phenylpropanoate
CID 10399031

Frequently Asked Questions

What is the IUPAC name of CID 177423158?
The IUPAC name of CID 177423158 (CID 177423158) is not available.
What is the SMILES notation for CID 177423158?
The canonical SMILES for CID 177423158 is CCOC(=O)C(F)(F)C[C@@H](c1ccccc1)N([O])C(C)(C)[N+](=O)[O-].
What is the InChIKey of CID 177423158?
The InChIKey is KDMLXSJIDPVLEM-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19F2N2O5/c1-4-24-13(20)15(16,17)10-12(11-8-6-5-7-9-11)18(21)14(2,3)19(22)23/h5-9,12H,4,10H2,1-3H3/t12-/m0/s1.
What are the key properties of CID 177423158?
CID 177423158 has a molecular weight of 345.32 g/mol, XLogP of 2.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177423158 is sourced from PubChem (CID 177423158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).