tert-butyl 2-[(E)-2-fluoro-3-oxo-3-(propan-2-ylamino)prop-1-enyl]pyrrolidine-1-carboxylate

C15H25FN2O3 — CID 23237083

IUPACtert-butyl 2-[(E)-2-fluoro-3-oxo-3-(propan-2-ylamino)prop-1-enyl]pyrrolidine-1-carboxylate
SMILESCC(C)NC(=O)/C(F)=C\C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25FN2O3/c1-10(2)17-13(19)12(16)9-11-7-6-8-18(11)14(20)21-15(3,4)5/h9-11H,6-8H2,1-5H3,(H,17,19)/b12-9+
InChIKeyBYAVWMODPDNNMN-FMIVXFBMSA-N
MW300.37 g/mol
LogP2.76
Rot. Bonds3

About tert-butyl 2-[(E)-2-fluoro-3-oxo-3-(propan-2-ylamino)prop-1-enyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(E)-2-fluoro-3-oxo-3-(propan-2-ylamino)prop-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 23237083) has the molecular formula C15H25FN2O3 and a molecular weight of 300.37 g/mol. Its IUPAC name is tert-butyl 2-[(E)-2-fluoro-3-oxo-3-(propan-2-ylamino)prop-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(E)-2-fluoro-3-oxo-3-(propan-2-ylamino)prop-1-enyl]pyrrolidine-1-carboxylate
PubChem CID23237083
Molecular FormulaC15H25FN2O3
Molecular Weight300.37 g/mol
Exact Mass300.18
IUPAC Nametert-butyl 2-[(E)-2-fluoro-3-oxo-3-(propan-2-ylamino)prop-1-enyl]pyrrolidine-1-carboxylate
SMILESCC(C)NC(=O)/C(F)=C\C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25FN2O3/c1-10(2)17-13(19)12(16)9-11-7-6-8-18(11)14(20)21-15(3,4)5/h9-11H,6-8H2,1-5H3,(H,17,19)/b12-9+
InChIKeyBYAVWMODPDNNMN-FMIVXFBMSA-N
XLogP2.76
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[(E)-2-methyl-3-oxo-3-(propan-2-ylamino)prop-1-enyl]pyrrolidine-1-carboxylate
CID 101233094
(Z)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid
CID 118937301
tert-butyl (2S)-2-[(E)-[methyl(propan-2-ylcarbamoyl)hydrazinylidene]methyl]pyrrolidine-1-carboxylate
CID 177428828
tert-butyl (2S)-2-(2-methylprop-1-enyl)piperidine-1-carboxylate
CID 45276350
tert-butyl (2S)-2-[(E)-2-hydroxy-2-methoxyethenyl]piperidine-1-carboxylate
CID 10400233
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
tert-butyl 2-(2-chloroethenyl)pyrrolidine-1-carboxylate
CID 150319571
tert-butyl 2-formylpiperidine-1-carboxylate;ethane
CID 145071320
tert-butyl (2S)-2-[(E,3S)-3-methoxycarbonyl-4-methylpent-1-enyl]pyrrolidine-1-carboxylate
CID 11722990
tert-butyl (2S)-2-(methylamino)pyrrolidine-1-carboxylate
CID 68972263
tert-butyl (2S)-2-carbonofluoridoylpyrrolidine-1-carboxylate
CID 10878587

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(E)-2-fluoro-3-oxo-3-(propan-2-ylamino)prop-1-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(E)-2-fluoro-3-oxo-3-(propan-2-ylamino)prop-1-enyl]pyrrolidine-1-carboxylate (CID 23237083) is tert-butyl 2-[(E)-2-fluoro-3-oxo-3-(propan-2-ylamino)prop-1-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(E)-2-fluoro-3-oxo-3-(propan-2-ylamino)prop-1-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(E)-2-fluoro-3-oxo-3-(propan-2-ylamino)prop-1-enyl]pyrrolidine-1-carboxylate is CC(C)NC(=O)/C(F)=C\C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(E)-2-fluoro-3-oxo-3-(propan-2-ylamino)prop-1-enyl]pyrrolidine-1-carboxylate?
The InChIKey is BYAVWMODPDNNMN-FMIVXFBMSA-N. The full InChI is InChI=1S/C15H25FN2O3/c1-10(2)17-13(19)12(16)9-11-7-6-8-18(11)14(20)21-15(3,4)5/h9-11H,6-8H2,1-5H3,(H,17,19)/b12-9+.
What are the key properties of tert-butyl 2-[(E)-2-fluoro-3-oxo-3-(propan-2-ylamino)prop-1-enyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(E)-2-fluoro-3-oxo-3-(propan-2-ylamino)prop-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 300.37 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(E)-2-fluoro-3-oxo-3-(propan-2-ylamino)prop-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 23237083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).