methyl (2R)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrrol-2-yl)propanoate

C14H19F3N2O4 — CID 57362476

IUPACmethyl (2R)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrrol-2-yl)propanoate
SMILESCOC(=O)[C@](NC(=O)OC(C)(C)C)(c1cccn1C)C(F)(F)F
InChIInChI=1S/C14H19F3N2O4/c1-12(2,3)23-11(21)18-13(10(20)22-5,14(15,16)17)9-7-6-8-19(9)4/h6-8H,1-5H3,(H,18,21)/t13-/m1/s1
InChIKeyLCEPWJVGHRWWEV-CYBMUJFWSA-N
MW336.31 g/mol
LogP2.48
Rot. Bonds3

About methyl (2R)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrrol-2-yl)propanoate

methyl (2R)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrrol-2-yl)propanoate (PubChem CID 57362476) has the molecular formula C14H19F3N2O4 and a molecular weight of 336.31 g/mol. Its IUPAC name is methyl (2R)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrrol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrrol-2-yl)propanoate
PubChem CID57362476
Molecular FormulaC14H19F3N2O4
Molecular Weight336.31 g/mol
Exact Mass336.13
IUPAC Namemethyl (2R)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrrol-2-yl)propanoate
SMILESCOC(=O)[C@](NC(=O)OC(C)(C)C)(c1cccn1C)C(F)(F)F
InChIInChI=1S/C14H19F3N2O4/c1-12(2,3)23-11(21)18-13(10(20)22-5,14(15,16)17)9-7-6-8-19(9)4/h6-8H,1-5H3,(H,18,21)/t13-/m1/s1
InChIKeyLCEPWJVGHRWWEV-CYBMUJFWSA-N
XLogP2.48
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrrol-2-yl)propanoate?
The IUPAC name of methyl (2R)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrrol-2-yl)propanoate (CID 57362476) is methyl (2R)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrrol-2-yl)propanoate.
What is the SMILES notation for methyl (2R)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrrol-2-yl)propanoate?
The canonical SMILES for methyl (2R)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrrol-2-yl)propanoate is COC(=O)[C@](NC(=O)OC(C)(C)C)(c1cccn1C)C(F)(F)F.
What is the InChIKey of methyl (2R)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrrol-2-yl)propanoate?
The InChIKey is LCEPWJVGHRWWEV-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H19F3N2O4/c1-12(2,3)23-11(21)18-13(10(20)22-5,14(15,16)17)9-7-6-8-19(9)4/h6-8H,1-5H3,(H,18,21)/t13-/m1/s1.
What are the key properties of methyl (2R)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrrol-2-yl)propanoate?
methyl (2R)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrrol-2-yl)propanoate has a molecular weight of 336.31 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrrol-2-yl)propanoate is sourced from PubChem (CID 57362476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).