[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl imidazole-1-carboxylate

C14H19F2N3O4 — CID 142433568

IUPAC[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1COC(=O)n1ccnc1
InChIInChI=1S/C14H19F2N3O4/c1-13(2,3)23-12(21)19-8-14(15,16)6-10(19)7-22-11(20)18-5-4-17-9-18/h4-5,9-10H,6-8H2,1-3H3/t10-/m0/s1
InChIKeyFJTPCKRIABEIGV-JTQLQIEISA-N
MW331.32 g/mol
LogP2.51
Rot. Bonds2

About [(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl imidazole-1-carboxylate

[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl imidazole-1-carboxylate (PubChem CID 142433568) has the molecular formula C14H19F2N3O4 and a molecular weight of 331.32 g/mol. Its IUPAC name is [(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl imidazole-1-carboxylate.

Molecular Properties

Compound Name[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl imidazole-1-carboxylate
PubChem CID142433568
Molecular FormulaC14H19F2N3O4
Molecular Weight331.32 g/mol
Exact Mass331.13
IUPAC Name[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1COC(=O)n1ccnc1
InChIInChI=1S/C14H19F2N3O4/c1-13(2,3)23-12(21)19-8-14(15,16)6-10(19)7-22-11(20)18-5-4-17-9-18/h4-5,9-10H,6-8H2,1-3H3/t10-/m0/s1
InChIKeyFJTPCKRIABEIGV-JTQLQIEISA-N
XLogP2.51
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl imidazole-1-carboxylate?
The IUPAC name of [(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl imidazole-1-carboxylate (CID 142433568) is [(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl imidazole-1-carboxylate.
What is the SMILES notation for [(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl imidazole-1-carboxylate?
The canonical SMILES for [(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl imidazole-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1COC(=O)n1ccnc1.
What is the InChIKey of [(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl imidazole-1-carboxylate?
The InChIKey is FJTPCKRIABEIGV-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19F2N3O4/c1-13(2,3)23-12(21)19-8-14(15,16)6-10(19)7-22-11(20)18-5-4-17-9-18/h4-5,9-10H,6-8H2,1-3H3/t10-/m0/s1.
What are the key properties of [(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl imidazole-1-carboxylate?
[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl imidazole-1-carboxylate has a molecular weight of 331.32 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl imidazole-1-carboxylate is sourced from PubChem (CID 142433568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).