N-[(3S,4R)-4-methyl-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide

C12H16F3N3O2 — CID 140808748

IUPACN-[(3S,4R)-4-methyl-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
SMILESCC(N1C[C@@H](C)[C@H](NC(=O)c2ccon2)C1)C(F)(F)F
InChIInChI=1S/C12H16F3N3O2/c1-7-5-18(8(2)12(13,14)15)6-10(7)16-11(19)9-3-4-20-17-9/h3-4,7-8,10H,5-6H2,1-2H3,(H,16,19)/t7-,8?,10-/m1/s1
InChIKeyJDRBFDCCGXEXPM-HUWCLSLFSA-N
MW291.27 g/mol
LogP1.68
Rot. Bonds3

About N-[(3S,4R)-4-methyl-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide

N-[(3S,4R)-4-methyl-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide (PubChem CID 140808748) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is N-[(3S,4R)-4-methyl-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-methyl-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
PubChem CID140808748
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC NameN-[(3S,4R)-4-methyl-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
SMILESCC(N1C[C@@H](C)[C@H](NC(=O)c2ccon2)C1)C(F)(F)F
InChIInChI=1S/C12H16F3N3O2/c1-7-5-18(8(2)12(13,14)15)6-10(7)16-11(19)9-3-4-20-17-9/h3-4,7-8,10H,5-6H2,1-2H3,(H,16,19)/t7-,8?,10-/m1/s1
InChIKeyJDRBFDCCGXEXPM-HUWCLSLFSA-N
XLogP1.68
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-methyl-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(3S,4R)-4-methyl-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide (CID 140808748) is N-[(3S,4R)-4-methyl-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(3S,4R)-4-methyl-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(3S,4R)-4-methyl-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide is CC(N1C[C@@H](C)[C@H](NC(=O)c2ccon2)C1)C(F)(F)F.
What is the InChIKey of N-[(3S,4R)-4-methyl-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide?
The InChIKey is JDRBFDCCGXEXPM-HUWCLSLFSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-7-5-18(8(2)12(13,14)15)6-10(7)16-11(19)9-3-4-20-17-9/h3-4,7-8,10H,5-6H2,1-2H3,(H,16,19)/t7-,8?,10-/m1/s1.
What are the key properties of N-[(3S,4R)-4-methyl-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide?
N-[(3S,4R)-4-methyl-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 291.27 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-methyl-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 140808748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).