methyl 3-hydroxy-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoate

C12H13F3N2O4 — CID 61315744

IUPACmethyl 3-hydroxy-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoate
SMILESCOC(=O)C(CO)NC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3N2O4/c1-21-10(19)9(6-18)17-11(20)16-8-4-2-7(3-5-8)12(13,14)15/h2-5,9,18H,6H2,1H3,(H2,16,17,20)
InChIKeyYWNWRDHAXHKVLT-UHFFFAOYSA-N
MW306.24 g/mol
LogP1.36
Rot. Bonds4

About methyl 3-hydroxy-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoate

methyl 3-hydroxy-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoate (PubChem CID 61315744) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is methyl 3-hydroxy-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoate
PubChem CID61315744
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Namemethyl 3-hydroxy-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoate
SMILESCOC(=O)C(CO)NC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3N2O4/c1-21-10(19)9(6-18)17-11(20)16-8-4-2-7(3-5-8)12(13,14)15/h2-5,9,18H,6H2,1H3,(H2,16,17,20)
InChIKeyYWNWRDHAXHKVLT-UHFFFAOYSA-N
XLogP1.36
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-1-hydroxypropan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 51983515
2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 61181255
(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoic acid
CID 71569670
1-(1-hydroxy-2-methylpropan-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 60781787
1-(3-oxopentan-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 64994242
4-methyl-N-propyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanamide
CID 135314709
methyl 3-hydroxy-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 43405710
1-(2,2,2-trifluoroethoxy)-3-[4-(trifluoromethyl)phenyl]urea
CID 115712424
1-(2-aminopropyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 63732530
tert-butyl 2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]acetate
CID 78098380
methyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-hydroxypropanoate
CID 107303971
N-[4-(propan-2-ylcarbamoylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 38197953

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoate?
The IUPAC name of methyl 3-hydroxy-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoate (CID 61315744) is methyl 3-hydroxy-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoate.
What is the SMILES notation for methyl 3-hydroxy-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoate?
The canonical SMILES for methyl 3-hydroxy-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoate is COC(=O)C(CO)NC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 3-hydroxy-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoate?
The InChIKey is YWNWRDHAXHKVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c1-21-10(19)9(6-18)17-11(20)16-8-4-2-7(3-5-8)12(13,14)15/h2-5,9,18H,6H2,1H3,(H2,16,17,20).
What are the key properties of methyl 3-hydroxy-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoate?
methyl 3-hydroxy-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoate has a molecular weight of 306.24 g/mol, XLogP of 1.36, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoate is sourced from PubChem (CID 61315744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).