methyl (2R)-3-hydroxy-2-[[4-prop-2-enoxy-3-(trifluoromethyl)benzoyl]amino]propanoate

C15H16F3NO5 — CID 11013454

IUPACmethyl (2R)-3-hydroxy-2-[[4-prop-2-enoxy-3-(trifluoromethyl)benzoyl]amino]propanoate
SMILESC=CCOc1ccc(C(=O)N[C@H](CO)C(=O)OC)cc1C(F)(F)F
InChIInChI=1S/C15H16F3NO5/c1-3-6-24-12-5-4-9(7-10(12)15(16,17)18)13(21)19-11(8-20)14(22)23-2/h3-5,7,11,20H,1,6,8H2,2H3,(H,19,21)/t11-/m1/s1
InChIKeyNASNFQPUTBTRAG-LLVKDONJSA-N
MW347.29 g/mol
LogP1.53
Rot. Bonds7

About methyl (2R)-3-hydroxy-2-[[4-prop-2-enoxy-3-(trifluoromethyl)benzoyl]amino]propanoate

methyl (2R)-3-hydroxy-2-[[4-prop-2-enoxy-3-(trifluoromethyl)benzoyl]amino]propanoate (PubChem CID 11013454) has the molecular formula C15H16F3NO5 and a molecular weight of 347.29 g/mol. Its IUPAC name is methyl (2R)-3-hydroxy-2-[[4-prop-2-enoxy-3-(trifluoromethyl)benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-hydroxy-2-[[4-prop-2-enoxy-3-(trifluoromethyl)benzoyl]amino]propanoate
PubChem CID11013454
Molecular FormulaC15H16F3NO5
Molecular Weight347.29 g/mol
Exact Mass347.10
IUPAC Namemethyl (2R)-3-hydroxy-2-[[4-prop-2-enoxy-3-(trifluoromethyl)benzoyl]amino]propanoate
SMILESC=CCOc1ccc(C(=O)N[C@H](CO)C(=O)OC)cc1C(F)(F)F
InChIInChI=1S/C15H16F3NO5/c1-3-6-24-12-5-4-9(7-10(12)15(16,17)18)13(21)19-11(8-20)14(22)23-2/h3-5,7,11,20H,1,6,8H2,2H3,(H,19,21)/t11-/m1/s1
InChIKeyNASNFQPUTBTRAG-LLVKDONJSA-N
XLogP1.53
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-prop-2-enoxy-3-(trifluoromethyl)benzamide
CID 58342683
methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-hydroxypropanoate
CID 9277507
methyl (2R)-2-[(3,4-difluorobenzoyl)amino]-3-hydroxypropanoate
CID 9277581
methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-3-hydroxypropanoate
CID 43407222
N-[3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]-3-propan-2-yl-4-prop-2-enoxybenzamide
CID 59698272
3-methoxy-N-(1-methoxypropan-2-yl)-4-prop-2-enoxybenzamide
CID 18161158
methyl 2-[(3-bromo-4-methylbenzoyl)amino]-3-hydroxypropanoate
CID 81472391
methyl 3-hydroxy-2-[[4-(hydroxymethyl)benzoyl]amino]propanoate
CID 43407091
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-methoxy-4-prop-2-enoxybenzamide
CID 24550128
methyl 2-[(3-chloro-4-iodobenzoyl)amino]-3-hydroxypropanoate
CID 104964307
methyl (2S)-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pent-4-enoate
CID 171341611
methyl 2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-3-hydroxypropanoate
CID 55230690

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-hydroxy-2-[[4-prop-2-enoxy-3-(trifluoromethyl)benzoyl]amino]propanoate?
The IUPAC name of methyl (2R)-3-hydroxy-2-[[4-prop-2-enoxy-3-(trifluoromethyl)benzoyl]amino]propanoate (CID 11013454) is methyl (2R)-3-hydroxy-2-[[4-prop-2-enoxy-3-(trifluoromethyl)benzoyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-3-hydroxy-2-[[4-prop-2-enoxy-3-(trifluoromethyl)benzoyl]amino]propanoate?
The canonical SMILES for methyl (2R)-3-hydroxy-2-[[4-prop-2-enoxy-3-(trifluoromethyl)benzoyl]amino]propanoate is C=CCOc1ccc(C(=O)N[C@H](CO)C(=O)OC)cc1C(F)(F)F.
What is the InChIKey of methyl (2R)-3-hydroxy-2-[[4-prop-2-enoxy-3-(trifluoromethyl)benzoyl]amino]propanoate?
The InChIKey is NASNFQPUTBTRAG-LLVKDONJSA-N. The full InChI is InChI=1S/C15H16F3NO5/c1-3-6-24-12-5-4-9(7-10(12)15(16,17)18)13(21)19-11(8-20)14(22)23-2/h3-5,7,11,20H,1,6,8H2,2H3,(H,19,21)/t11-/m1/s1.
What are the key properties of methyl (2R)-3-hydroxy-2-[[4-prop-2-enoxy-3-(trifluoromethyl)benzoyl]amino]propanoate?
methyl (2R)-3-hydroxy-2-[[4-prop-2-enoxy-3-(trifluoromethyl)benzoyl]amino]propanoate has a molecular weight of 347.29 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-hydroxy-2-[[4-prop-2-enoxy-3-(trifluoromethyl)benzoyl]amino]propanoate is sourced from PubChem (CID 11013454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).