formyl (2S)-2-[ethyl(hydroxy)amino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate

C13H14F3NO6S — CID 174359325

IUPACformyl (2S)-2-[ethyl(hydroxy)amino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate
SMILESCCN(O)[C@@H](Cc1ccc(S(=O)(=O)C(F)(F)F)cc1)C(=O)OC=O
InChIInChI=1S/C13H14F3NO6S/c1-2-17(20)11(12(19)23-8-18)7-9-3-5-10(6-4-9)24(21,22)13(14,15)16/h3-6,8,11,20H,2,7H2,1H3/t11-/m0/s1
InChIKeyPSWUTQQYEBKZRQ-NSHDSACASA-N
MW369.32 g/mol
LogP1.30
Rot. Bonds7

About formyl (2S)-2-[ethyl(hydroxy)amino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate

formyl (2S)-2-[ethyl(hydroxy)amino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate (PubChem CID 174359325) has the molecular formula C13H14F3NO6S and a molecular weight of 369.32 g/mol. Its IUPAC name is formyl (2S)-2-[ethyl(hydroxy)amino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate.

Molecular Properties

Compound Nameformyl (2S)-2-[ethyl(hydroxy)amino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate
PubChem CID174359325
Molecular FormulaC13H14F3NO6S
Molecular Weight369.32 g/mol
Exact Mass369.05
IUPAC Nameformyl (2S)-2-[ethyl(hydroxy)amino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate
SMILESCCN(O)[C@@H](Cc1ccc(S(=O)(=O)C(F)(F)F)cc1)C(=O)OC=O
InChIInChI=1S/C13H14F3NO6S/c1-2-17(20)11(12(19)23-8-18)7-9-3-5-10(6-4-9)24(21,22)13(14,15)16/h3-6,8,11,20H,2,7H2,1H3/t11-/m0/s1
InChIKeyPSWUTQQYEBKZRQ-NSHDSACASA-N
XLogP1.30
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.32
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-[ethyl(hydroxy)amino]-3-(4-hydroxyphenyl)propanoyl] (2S)-2-[ethyl(hydroxy)amino]-3-(4-hydroxyphenyl)propanoate
CID 155773814
N,N-diethyl-4-(trifluoromethylsulfonyl)aniline
CID 890760
1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-one
CID 63199172
2-[4-(trifluoromethylsulfonyl)phenyl]ethanamine
CID 63203657
N-[2-(azepan-1-yl)ethyl]-N-ethyl-1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-amine
CID 141043385
1-[4-[ethyl-[1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-yl]amino]butyl]piperidine-2-carbaldehyde
CID 174378805
ethyl 2-[4-(trifluoromethylsulfonyl)anilino]propanoate
CID 61498768
N,N-diethyl-4-[4-(trifluoromethylsulfonyl)phenoxy]benzenesulfonamide
CID 13078532
ethyl 2-cyano-2-[4-(trifluoromethylsulfonyl)phenyl]acetate
CID 104571409
1-cyclopropyl-2-[4-(trifluoromethylsulfonyl)phenyl]ethanone
CID 63355492
methyl 2-[4-(trifluoromethylsulfonyl)anilino]acetate
CID 43427641
4-[4-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-N-[4-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]phenyl]anilino]benzaldehyde
CID 139258657

Frequently Asked Questions

What is the IUPAC name of formyl (2S)-2-[ethyl(hydroxy)amino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate?
The IUPAC name of formyl (2S)-2-[ethyl(hydroxy)amino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate (CID 174359325) is formyl (2S)-2-[ethyl(hydroxy)amino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate.
What is the SMILES notation for formyl (2S)-2-[ethyl(hydroxy)amino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate?
The canonical SMILES for formyl (2S)-2-[ethyl(hydroxy)amino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate is CCN(O)[C@@H](Cc1ccc(S(=O)(=O)C(F)(F)F)cc1)C(=O)OC=O.
What is the InChIKey of formyl (2S)-2-[ethyl(hydroxy)amino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate?
The InChIKey is PSWUTQQYEBKZRQ-NSHDSACASA-N. The full InChI is InChI=1S/C13H14F3NO6S/c1-2-17(20)11(12(19)23-8-18)7-9-3-5-10(6-4-9)24(21,22)13(14,15)16/h3-6,8,11,20H,2,7H2,1H3/t11-/m0/s1.
What are the key properties of formyl (2S)-2-[ethyl(hydroxy)amino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate?
formyl (2S)-2-[ethyl(hydroxy)amino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate has a molecular weight of 369.32 g/mol, XLogP of 1.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formyl (2S)-2-[ethyl(hydroxy)amino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate is sourced from PubChem (CID 174359325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).