ethyl (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylate

C16H26F2N2O3 — CID 11393417

IUPACethyl (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](C=C(F)F)[C@H]([C@H](CC(C)C)NC(C)=O)N1
InChIInChI=1S/C16H26F2N2O3/c1-5-23-16(22)13-7-11(8-14(17)18)15(20-13)12(6-9(2)3)19-10(4)21/h8-9,11-13,15,20H,5-7H2,1-4H3,(H,19,21)/t11-,12-,13+,15+/m0/s1
InChIKeyFRBVVBBYKFCJBM-RMRHIDDWSA-N
MW332.39 g/mol
LogP2.23
Rot. Bonds7

About ethyl (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylate

ethyl (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylate (PubChem CID 11393417) has the molecular formula C16H26F2N2O3 and a molecular weight of 332.39 g/mol. Its IUPAC name is ethyl (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylate
PubChem CID11393417
Molecular FormulaC16H26F2N2O3
Molecular Weight332.39 g/mol
Exact Mass332.19
IUPAC Nameethyl (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](C=C(F)F)[C@H]([C@H](CC(C)C)NC(C)=O)N1
InChIInChI=1S/C16H26F2N2O3/c1-5-23-16(22)13-7-11(8-14(17)18)15(20-13)12(6-9(2)3)19-10(4)21/h8-9,11-13,15,20H,5-7H2,1-4H3,(H,19,21)/t11-,12-,13+,15+/m0/s1
InChIKeyFRBVVBBYKFCJBM-RMRHIDDWSA-N
XLogP2.23
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylate (CID 11393417) is ethyl (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylate is CCOC(=O)[C@H]1C[C@@H](C=C(F)F)[C@H]([C@H](CC(C)C)NC(C)=O)N1.
What is the InChIKey of ethyl (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylate?
The InChIKey is FRBVVBBYKFCJBM-RMRHIDDWSA-N. The full InChI is InChI=1S/C16H26F2N2O3/c1-5-23-16(22)13-7-11(8-14(17)18)15(20-13)12(6-9(2)3)19-10(4)21/h8-9,11-13,15,20H,5-7H2,1-4H3,(H,19,21)/t11-,12-,13+,15+/m0/s1.
What are the key properties of ethyl (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylate?
ethyl (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylate has a molecular weight of 332.39 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 11393417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).