methyl (4R)-4-(cyclopropanecarbonylamino)-2-methyl-5-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylate

C15H19F3N2O4 — CID 41024952

IUPACmethyl (4R)-4-(cyclopropanecarbonylamino)-2-methyl-5-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C(C)C)C(=O)[C@@]1(NC(=O)C1CC1)C(F)(F)F
InChIInChI=1S/C15H19F3N2O4/c1-7(2)20-8(3)10(12(22)24-4)14(13(20)23,15(16,17)18)19-11(21)9-5-6-9/h7,9H,5-6H2,1-4H3,(H,19,21)/t14-/m1/s1
InChIKeySJVMAGAVUCXBRW-CQSZACIVSA-N
MW348.32 g/mol
LogP1.51
Rot. Bonds4

About methyl (4R)-4-(cyclopropanecarbonylamino)-2-methyl-5-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylate

methyl (4R)-4-(cyclopropanecarbonylamino)-2-methyl-5-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylate (PubChem CID 41024952) has the molecular formula C15H19F3N2O4 and a molecular weight of 348.32 g/mol. Its IUPAC name is methyl (4R)-4-(cyclopropanecarbonylamino)-2-methyl-5-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-4-(cyclopropanecarbonylamino)-2-methyl-5-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylate
PubChem CID41024952
Molecular FormulaC15H19F3N2O4
Molecular Weight348.32 g/mol
Exact Mass348.13
IUPAC Namemethyl (4R)-4-(cyclopropanecarbonylamino)-2-methyl-5-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C(C)C)C(=O)[C@@]1(NC(=O)C1CC1)C(F)(F)F
InChIInChI=1S/C15H19F3N2O4/c1-7(2)20-8(3)10(12(22)24-4)14(13(20)23,15(16,17)18)19-11(21)9-5-6-9/h7,9H,5-6H2,1-4H3,(H,19,21)/t14-/m1/s1
InChIKeySJVMAGAVUCXBRW-CQSZACIVSA-N
XLogP1.51
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-(cyclopropanecarbonylamino)-2-methyl-5-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylate?
The IUPAC name of methyl (4R)-4-(cyclopropanecarbonylamino)-2-methyl-5-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylate (CID 41024952) is methyl (4R)-4-(cyclopropanecarbonylamino)-2-methyl-5-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylate.
What is the SMILES notation for methyl (4R)-4-(cyclopropanecarbonylamino)-2-methyl-5-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylate?
The canonical SMILES for methyl (4R)-4-(cyclopropanecarbonylamino)-2-methyl-5-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylate is COC(=O)C1=C(C)N(C(C)C)C(=O)[C@@]1(NC(=O)C1CC1)C(F)(F)F.
What is the InChIKey of methyl (4R)-4-(cyclopropanecarbonylamino)-2-methyl-5-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylate?
The InChIKey is SJVMAGAVUCXBRW-CQSZACIVSA-N. The full InChI is InChI=1S/C15H19F3N2O4/c1-7(2)20-8(3)10(12(22)24-4)14(13(20)23,15(16,17)18)19-11(21)9-5-6-9/h7,9H,5-6H2,1-4H3,(H,19,21)/t14-/m1/s1.
What are the key properties of methyl (4R)-4-(cyclopropanecarbonylamino)-2-methyl-5-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylate?
methyl (4R)-4-(cyclopropanecarbonylamino)-2-methyl-5-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylate has a molecular weight of 348.32 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-(cyclopropanecarbonylamino)-2-methyl-5-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 41024952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).