tert-butyl (2R,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate

C22H30FNO5 — CID 166929111

IUPACtert-butyl (2R,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)/C=C/[C@@]1(COCc2ccccc2)C[C@@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H30FNO5/c1-5-28-19(25)11-12-22(16-27-15-17-9-7-6-8-10-17)13-18(23)14-24(22)20(26)29-21(2,3)4/h6-12,18H,5,13-16H2,1-4H3/b12-11+/t18-,22+/m1/s1
InChIKeyLZWSLNIHBHYFSG-RUUIYCEZSA-N
MW407.48 g/mol
LogP4.04
Rot. Bonds7

About tert-butyl (2R,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2R,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 166929111) has the molecular formula C22H30FNO5 and a molecular weight of 407.48 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
PubChem CID166929111
Molecular FormulaC22H30FNO5
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Nametert-butyl (2R,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)/C=C/[C@@]1(COCc2ccccc2)C[C@@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H30FNO5/c1-5-28-19(25)11-12-22(16-27-15-17-9-7-6-8-10-17)13-18(23)14-24(22)20(26)29-21(2,3)4/h6-12,18H,5,13-16H2,1-4H3/b12-11+/t18-,22+/m1/s1
InChIKeyLZWSLNIHBHYFSG-RUUIYCEZSA-N
XLogP4.04
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (CID 166929111) is tert-butyl (2R,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is CCOC(=O)/C=C/[C@@]1(COCc2ccccc2)C[C@@H](F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is LZWSLNIHBHYFSG-RUUIYCEZSA-N. The full InChI is InChI=1S/C22H30FNO5/c1-5-28-19(25)11-12-22(16-27-15-17-9-7-6-8-10-17)13-18(23)14-24(22)20(26)29-21(2,3)4/h6-12,18H,5,13-16H2,1-4H3/b12-11+/t18-,22+/m1/s1.
What are the key properties of tert-butyl (2R,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 407.48 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 166929111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).