methyl (2R)-2-methyl-3-[[3-(2,2,2-trifluoroethyl)phenyl]carbamoylamino]propanoate

C14H17F3N2O3 — CID 97048361

IUPACmethyl (2R)-2-methyl-3-[[3-(2,2,2-trifluoroethyl)phenyl]carbamoylamino]propanoate
SMILESCOC(=O)[C@H](C)CNC(=O)Nc1cccc(CC(F)(F)F)c1
InChIInChI=1S/C14H17F3N2O3/c1-9(12(20)22-2)8-18-13(21)19-11-5-3-4-10(6-11)7-14(15,16)17/h3-6,9H,7-8H2,1-2H3,(H2,18,19,21)/t9-/m1/s1
InChIKeyHAPGBCRGUCMMCK-SECBINFHSA-N
MW318.30 g/mol
LogP2.72
Rot. Bonds5

About methyl (2R)-2-methyl-3-[[3-(2,2,2-trifluoroethyl)phenyl]carbamoylamino]propanoate

methyl (2R)-2-methyl-3-[[3-(2,2,2-trifluoroethyl)phenyl]carbamoylamino]propanoate (PubChem CID 97048361) has the molecular formula C14H17F3N2O3 and a molecular weight of 318.30 g/mol. Its IUPAC name is methyl (2R)-2-methyl-3-[[3-(2,2,2-trifluoroethyl)phenyl]carbamoylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-methyl-3-[[3-(2,2,2-trifluoroethyl)phenyl]carbamoylamino]propanoate
PubChem CID97048361
Molecular FormulaC14H17F3N2O3
Molecular Weight318.30 g/mol
Exact Mass318.12
IUPAC Namemethyl (2R)-2-methyl-3-[[3-(2,2,2-trifluoroethyl)phenyl]carbamoylamino]propanoate
SMILESCOC(=O)[C@H](C)CNC(=O)Nc1cccc(CC(F)(F)F)c1
InChIInChI=1S/C14H17F3N2O3/c1-9(12(20)22-2)8-18-13(21)19-11-5-3-4-10(6-11)7-14(15,16)17/h3-6,9H,7-8H2,1-2H3,(H2,18,19,21)/t9-/m1/s1
InChIKeyHAPGBCRGUCMMCK-SECBINFHSA-N
XLogP2.72
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-hydroxy-4-methylpentyl)-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
CID 111475762
(2S)-2-amino-N-[3-(2,2,2-trifluoroethyl)phenyl]propanamide;hydrochloride
CID 119333857
3-amino-2-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]butanamide
CID 120501532
N-(2-hydroxy-3-methylpentyl)-N'-[3-(2,2,2-trifluoroethyl)phenyl]oxamide
CID 111490500
1-[3-(methoxymethyl)phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 113224218
2-amino-N-[3-(2,2,2-trifluoroethyl)phenyl]acetamide
CID 119333864
1-[3-(2-hydroxyethoxy)propyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
CID 110021327
2-methoxy-2-methyl-3-oxo-3-[3-(2,2,2-trifluoroethyl)anilino]propanoic acid
CID 146136066
1,1-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
CID 70150186
2-[[[3-(methoxymethyl)phenyl]carbamoylamino]methyl]-3-methylbutanoic acid
CID 65220954
1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
CID 111475757
methyl 3-(3-ethylanilino)-2-methylpropanoate
CID 43538563

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-methyl-3-[[3-(2,2,2-trifluoroethyl)phenyl]carbamoylamino]propanoate?
The IUPAC name of methyl (2R)-2-methyl-3-[[3-(2,2,2-trifluoroethyl)phenyl]carbamoylamino]propanoate (CID 97048361) is methyl (2R)-2-methyl-3-[[3-(2,2,2-trifluoroethyl)phenyl]carbamoylamino]propanoate.
What is the SMILES notation for methyl (2R)-2-methyl-3-[[3-(2,2,2-trifluoroethyl)phenyl]carbamoylamino]propanoate?
The canonical SMILES for methyl (2R)-2-methyl-3-[[3-(2,2,2-trifluoroethyl)phenyl]carbamoylamino]propanoate is COC(=O)[C@H](C)CNC(=O)Nc1cccc(CC(F)(F)F)c1.
What is the InChIKey of methyl (2R)-2-methyl-3-[[3-(2,2,2-trifluoroethyl)phenyl]carbamoylamino]propanoate?
The InChIKey is HAPGBCRGUCMMCK-SECBINFHSA-N. The full InChI is InChI=1S/C14H17F3N2O3/c1-9(12(20)22-2)8-18-13(21)19-11-5-3-4-10(6-11)7-14(15,16)17/h3-6,9H,7-8H2,1-2H3,(H2,18,19,21)/t9-/m1/s1.
What are the key properties of methyl (2R)-2-methyl-3-[[3-(2,2,2-trifluoroethyl)phenyl]carbamoylamino]propanoate?
methyl (2R)-2-methyl-3-[[3-(2,2,2-trifluoroethyl)phenyl]carbamoylamino]propanoate has a molecular weight of 318.30 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-methyl-3-[[3-(2,2,2-trifluoroethyl)phenyl]carbamoylamino]propanoate is sourced from PubChem (CID 97048361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).