methyl 3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]benzoate

C13H14F3NO4 — CID 97259895

IUPACmethyl 3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N(C)C[C@@H](O)C(F)(F)F)c1
InChIInChI=1S/C13H14F3NO4/c1-17(7-10(18)13(14,15)16)11(19)8-4-3-5-9(6-8)12(20)21-2/h3-6,10,18H,7H2,1-2H3/t10-/m1/s1
InChIKeyHVKAELNSTDSCLE-SNVBAGLBSA-N
MW305.25 g/mol
LogP1.47
Rot. Bonds4

About methyl 3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]benzoate

methyl 3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]benzoate (PubChem CID 97259895) has the molecular formula C13H14F3NO4 and a molecular weight of 305.25 g/mol. Its IUPAC name is methyl 3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]benzoate
PubChem CID97259895
Molecular FormulaC13H14F3NO4
Molecular Weight305.25 g/mol
Exact Mass305.09
IUPAC Namemethyl 3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N(C)C[C@@H](O)C(F)(F)F)c1
InChIInChI=1S/C13H14F3NO4/c1-17(7-10(18)13(14,15)16)11(19)8-4-3-5-9(6-8)12(20)21-2/h3-6,10,18H,7H2,1-2H3/t10-/m1/s1
InChIKeyHVKAELNSTDSCLE-SNVBAGLBSA-N
XLogP1.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-N-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide
CID 86783275
3-[2-hydroxypropyl(methyl)carbamoyl]benzoic acid
CID 62338581
azane;dimethyl benzene-1,3-dicarboxylate;hydron
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methyl 3-[(3-chlorobenzoyl)-methylamino]-2-methylpropanoate
CID 55008439
CID 70265363
CID 70265363
CID 159558349
CID 159558349
methyl 3-[methyl-[2-(4-methylpiperidin-1-yl)ethyl]carbamoyl]benzoate;2,2,2-trifluoroacetic acid
CID 154890600
methyl 3-[(1S)-1-amino-2,2,2-trifluoroethyl]benzoate
CID 66511365
methyl 3-(2,2,3,3,3-pentafluoropropanoyl)benzoate
CID 146011015
methyl 3-[[2-(2-chloroanilino)-2-oxoethyl]-methylcarbamoyl]benzoate
CID 55789119
methyl 3-acetylbenzoate
CID 15094405
methyl 3-(2-methylpropylcarbamoyl)benzoate
CID 108786629

Frequently Asked Questions

What is the IUPAC name of methyl 3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]benzoate?
The IUPAC name of methyl 3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]benzoate (CID 97259895) is methyl 3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]benzoate?
The canonical SMILES for methyl 3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]benzoate is COC(=O)c1cccc(C(=O)N(C)C[C@@H](O)C(F)(F)F)c1.
What is the InChIKey of methyl 3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]benzoate?
The InChIKey is HVKAELNSTDSCLE-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H14F3NO4/c1-17(7-10(18)13(14,15)16)11(19)8-4-3-5-9(6-8)12(20)21-2/h3-6,10,18H,7H2,1-2H3/t10-/m1/s1.
What are the key properties of methyl 3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]benzoate?
methyl 3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]benzoate has a molecular weight of 305.25 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]benzoate is sourced from PubChem (CID 97259895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).