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

C21H28FNO4 — CID 170139103

IUPACtert-butyl (2R,4R)-4-fluoro-2-[(E)-3-oxobut-1-enyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(=O)/C=C/[C@@]1(COCc2ccccc2)C[C@@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H28FNO4/c1-16(24)10-11-21(15-26-14-17-8-6-5-7-9-17)12-18(22)13-23(21)19(25)27-20(2,3)4/h5-11,18H,12-15H2,1-4H3/b11-10+/t18-,21+/m1/s1
InChIKeyNXOWGZHISDAGDQ-ZXFANKLMSA-N
MW377.46 g/mol
LogP4.07
Rot. Bonds6

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

tert-butyl (2R,4R)-4-fluoro-2-[(E)-3-oxobut-1-enyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 170139103) has the molecular formula C21H28FNO4 and a molecular weight of 377.46 g/mol. Its IUPAC name is tert-butyl (2R,4R)-4-fluoro-2-[(E)-3-oxobut-1-enyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-4-fluoro-2-[(E)-3-oxobut-1-enyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
PubChem CID170139103
Molecular FormulaC21H28FNO4
Molecular Weight377.46 g/mol
Exact Mass377.20
IUPAC Nametert-butyl (2R,4R)-4-fluoro-2-[(E)-3-oxobut-1-enyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(=O)/C=C/[C@@]1(COCc2ccccc2)C[C@@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H28FNO4/c1-16(24)10-11-21(15-26-14-17-8-6-5-7-9-17)12-18(22)13-23(21)19(25)27-20(2,3)4/h5-11,18H,12-15H2,1-4H3/b11-10+/t18-,21+/m1/s1
InChIKeyNXOWGZHISDAGDQ-ZXFANKLMSA-N
XLogP4.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (2R,4R)-4-fluoro-2-[(E)-3-oxobut-1-enyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-4-fluoro-2-[(E)-3-oxobut-1-enyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-4-fluoro-2-[(E)-3-oxobut-1-enyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (CID 170139103) is tert-butyl (2R,4R)-4-fluoro-2-[(E)-3-oxobut-1-enyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-4-fluoro-2-[(E)-3-oxobut-1-enyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-4-fluoro-2-[(E)-3-oxobut-1-enyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is CC(=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)-4-fluoro-2-[(E)-3-oxobut-1-enyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is NXOWGZHISDAGDQ-ZXFANKLMSA-N. The full InChI is InChI=1S/C21H28FNO4/c1-16(24)10-11-21(15-26-14-17-8-6-5-7-9-17)12-18(22)13-23(21)19(25)27-20(2,3)4/h5-11,18H,12-15H2,1-4H3/b11-10+/t18-,21+/m1/s1.
What are the key properties of tert-butyl (2R,4R)-4-fluoro-2-[(E)-3-oxobut-1-enyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-4-fluoro-2-[(E)-3-oxobut-1-enyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 377.46 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-4-fluoro-2-[(E)-3-oxobut-1-enyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 170139103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).