tert-butyl (2S)-2-[(E)-5-ethoxy-5-oxopent-3-enyl]-4,4-difluoropyrrolidine-1-carboxylate

C16H25F2NO4 — CID 140752905

IUPACtert-butyl (2S)-2-[(E)-5-ethoxy-5-oxopent-3-enyl]-4,4-difluoropyrrolidine-1-carboxylate
SMILESCCOC(=O)/C=C/CC[C@H]1CC(F)(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H25F2NO4/c1-5-22-13(20)9-7-6-8-12-10-16(17,18)11-19(12)14(21)23-15(2,3)4/h7,9,12H,5-6,8,10-11H2,1-4H3/b9-7+/t12-/m0/s1
InChIKeyLRYKBBNCFNMVQY-CRALRDPISA-N
MW333.38 g/mol
LogP3.53
Rot. Bonds5

About tert-butyl (2S)-2-[(E)-5-ethoxy-5-oxopent-3-enyl]-4,4-difluoropyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(E)-5-ethoxy-5-oxopent-3-enyl]-4,4-difluoropyrrolidine-1-carboxylate (PubChem CID 140752905) has the molecular formula C16H25F2NO4 and a molecular weight of 333.38 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(E)-5-ethoxy-5-oxopent-3-enyl]-4,4-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(E)-5-ethoxy-5-oxopent-3-enyl]-4,4-difluoropyrrolidine-1-carboxylate
PubChem CID140752905
Molecular FormulaC16H25F2NO4
Molecular Weight333.38 g/mol
Exact Mass333.18
IUPAC Nametert-butyl (2S)-2-[(E)-5-ethoxy-5-oxopent-3-enyl]-4,4-difluoropyrrolidine-1-carboxylate
SMILESCCOC(=O)/C=C/CC[C@H]1CC(F)(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H25F2NO4/c1-5-22-13(20)9-7-6-8-12-10-16(17,18)11-19(12)14(21)23-15(2,3)4/h7,9,12H,5-6,8,10-11H2,1-4H3/b9-7+/t12-/m0/s1
InChIKeyLRYKBBNCFNMVQY-CRALRDPISA-N
XLogP3.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-4,4-difluoro-2-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 177223139
tert-butyl 2-(aminomethyl)-4,4-difluoropyrrolidine-1-carboxylate
CID 122411574
tert-butyl (4R)-4-[(Z)-5-ethoxy-5-oxopent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 100981189
tert-butyl 2-[(2-ethoxy-2-oxoethoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 134533962
1-O-tert-butyl 2-O-ethyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 91825949
tert-butyl (2R)-4,4-difluoro-2-(3-methoxy-2-methyl-3-oxopropyl)pyrrolidine-1-carboxylate
CID 118102925
2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 163321538
tert-butyl 5-(3-ethoxy-3-oxoprop-1-enyl)-3,3-difluoropiperidine-1-carboxylate
CID 138732008
tert-butyl 4,4-difluoro-2-[3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate
CID 123284066
tert-butyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 52916325
tert-butyl 2-tert-butyl-4,4-difluoropyrrolidine-1-carboxylate
CID 58395160
tert-butyl 2-[[(2-cyanoacetyl)-methylamino]methyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 175009502

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(E)-5-ethoxy-5-oxopent-3-enyl]-4,4-difluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(E)-5-ethoxy-5-oxopent-3-enyl]-4,4-difluoropyrrolidine-1-carboxylate (CID 140752905) is tert-butyl (2S)-2-[(E)-5-ethoxy-5-oxopent-3-enyl]-4,4-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(E)-5-ethoxy-5-oxopent-3-enyl]-4,4-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(E)-5-ethoxy-5-oxopent-3-enyl]-4,4-difluoropyrrolidine-1-carboxylate is CCOC(=O)/C=C/CC[C@H]1CC(F)(F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(E)-5-ethoxy-5-oxopent-3-enyl]-4,4-difluoropyrrolidine-1-carboxylate?
The InChIKey is LRYKBBNCFNMVQY-CRALRDPISA-N. The full InChI is InChI=1S/C16H25F2NO4/c1-5-22-13(20)9-7-6-8-12-10-16(17,18)11-19(12)14(21)23-15(2,3)4/h7,9,12H,5-6,8,10-11H2,1-4H3/b9-7+/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(E)-5-ethoxy-5-oxopent-3-enyl]-4,4-difluoropyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(E)-5-ethoxy-5-oxopent-3-enyl]-4,4-difluoropyrrolidine-1-carboxylate has a molecular weight of 333.38 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(E)-5-ethoxy-5-oxopent-3-enyl]-4,4-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 140752905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).