tert-butyl (2S,5R)-2-(3-fluorophenyl)-5-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate

C19H24FNO4 — CID 91368038

IUPACtert-butyl (2S,5R)-2-(3-fluorophenyl)-5-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)C=C[C@H]1CC[C@@H](c2cccc(F)c2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H24FNO4/c1-19(2,3)25-18(23)21-15(9-11-17(22)24-4)8-10-16(21)13-6-5-7-14(20)12-13/h5-7,9,11-12,15-16H,8,10H2,1-4H3/t15-,16+/m1/s1
InChIKeyLGRDASRLURVOEE-CVEARBPZSA-N
MW349.40 g/mol
LogP4.00
Rot. Bonds3

About tert-butyl (2S,5R)-2-(3-fluorophenyl)-5-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate

tert-butyl (2S,5R)-2-(3-fluorophenyl)-5-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate (PubChem CID 91368038) has the molecular formula C19H24FNO4 and a molecular weight of 349.40 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2-(3-fluorophenyl)-5-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-2-(3-fluorophenyl)-5-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate
PubChem CID91368038
Molecular FormulaC19H24FNO4
Molecular Weight349.40 g/mol
Exact Mass349.17
IUPAC Nametert-butyl (2S,5R)-2-(3-fluorophenyl)-5-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)C=C[C@H]1CC[C@@H](c2cccc(F)c2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H24FNO4/c1-19(2,3)25-18(23)21-15(9-11-17(22)24-4)8-10-16(21)13-6-5-7-14(20)12-13/h5-7,9,11-12,15-16H,8,10H2,1-4H3/t15-,16+/m1/s1
InChIKeyLGRDASRLURVOEE-CVEARBPZSA-N
XLogP4.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 54.00
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

2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-methylpropanoic acid
CID 138487799
tert-butyl 3-(3-fluorophenyl)-1,2-oxazolidine-2-carboxylate
CID 129188867
tert-butyl (3S)-2-(3-fluorophenyl)-3-methylpyrrolidine-1-carboxylate
CID 66684612
tert-butyl (2R)-4-deuterio-4-fluoro-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 87111482
(2S,5R)-2-(3-fluorophenyl)-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)pyrrolidine-1-carboxylic acid
CID 138487868
1-O-tert-butyl 2-O-methyl (2R,5S)-5-phenylpyrrolidine-1,2-dicarboxylate
CID 54216413
tert-butyl (2S)-2-[2-(3-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate
CID 90685358
methyl 3-[(2R,6S)-1-but-3-enoyl-6-(4-fluorophenyl)piperidin-2-yl]prop-2-enoate
CID 91157381
tert-butyl (2S)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
CID 11118647
tert-butyl 2-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate
CID 56993490
(2S,5R)-5-(3,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 150519023
2-ethyl-2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]butanoic acid
CID 138715874

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-2-(3-fluorophenyl)-5-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-2-(3-fluorophenyl)-5-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate (CID 91368038) is tert-butyl (2S,5R)-2-(3-fluorophenyl)-5-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-2-(3-fluorophenyl)-5-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-2-(3-fluorophenyl)-5-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate is COC(=O)C=C[C@H]1CC[C@@H](c2cccc(F)c2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5R)-2-(3-fluorophenyl)-5-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate?
The InChIKey is LGRDASRLURVOEE-CVEARBPZSA-N. The full InChI is InChI=1S/C19H24FNO4/c1-19(2,3)25-18(23)21-15(9-11-17(22)24-4)8-10-16(21)13-6-5-7-14(20)12-13/h5-7,9,11-12,15-16H,8,10H2,1-4H3/t15-,16+/m1/s1.
What are the key properties of tert-butyl (2S,5R)-2-(3-fluorophenyl)-5-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,5R)-2-(3-fluorophenyl)-5-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate has a molecular weight of 349.40 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-2-(3-fluorophenyl)-5-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 91368038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).