tert-butyl 3-[(E)-3-(dimethylamino)but-2-enoyl]pyrrolidine-1-carboxylate

C15H26N2O3 — CID 139580386

IUPACtert-butyl 3-[(E)-3-(dimethylamino)but-2-enoyl]pyrrolidine-1-carboxylate
SMILESC/C(=C\C(=O)C1CCN(C(=O)OC(C)(C)C)C1)N(C)C
InChIInChI=1S/C15H26N2O3/c1-11(16(5)6)9-13(18)12-7-8-17(10-12)14(19)20-15(2,3)4/h9,12H,7-8,10H2,1-6H3/b11-9+
InChIKeyKFYTWMIFVYMEJB-PKNBQFBNSA-N
MW282.38 g/mol
LogP2.28
Rot. Bonds3

About tert-butyl 3-[(E)-3-(dimethylamino)but-2-enoyl]pyrrolidine-1-carboxylate

tert-butyl 3-[(E)-3-(dimethylamino)but-2-enoyl]pyrrolidine-1-carboxylate (PubChem CID 139580386) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is tert-butyl 3-[(E)-3-(dimethylamino)but-2-enoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(E)-3-(dimethylamino)but-2-enoyl]pyrrolidine-1-carboxylate
PubChem CID139580386
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Nametert-butyl 3-[(E)-3-(dimethylamino)but-2-enoyl]pyrrolidine-1-carboxylate
SMILESC/C(=C\C(=O)C1CCN(C(=O)OC(C)(C)C)C1)N(C)C
InChIInChI=1S/C15H26N2O3/c1-11(16(5)6)9-13(18)12-7-8-17(10-12)14(19)20-15(2,3)4/h9,12H,7-8,10H2,1-6H3/b11-9+
InChIKeyKFYTWMIFVYMEJB-PKNBQFBNSA-N
XLogP2.28
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.28
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

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CID 129314371
tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;methanol
CID 145288050
tert-butyl (3S)-3-(3-methylbut-3-enoyl)pyrrolidine-1-carboxylate
CID 165467177
tert-butyl 3-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;ethane
CID 142129006
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl (3S)-3-acetylsulfanylpyrrolidine-1-carboxylate
CID 59560788
tert-butyl (3S)-3-pent-4-enoylpyrrolidine-1-carboxylate
CID 165468774

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(E)-3-(dimethylamino)but-2-enoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(E)-3-(dimethylamino)but-2-enoyl]pyrrolidine-1-carboxylate (CID 139580386) is tert-butyl 3-[(E)-3-(dimethylamino)but-2-enoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(E)-3-(dimethylamino)but-2-enoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(E)-3-(dimethylamino)but-2-enoyl]pyrrolidine-1-carboxylate is C/C(=C\C(=O)C1CCN(C(=O)OC(C)(C)C)C1)N(C)C.
What is the InChIKey of tert-butyl 3-[(E)-3-(dimethylamino)but-2-enoyl]pyrrolidine-1-carboxylate?
The InChIKey is KFYTWMIFVYMEJB-PKNBQFBNSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-11(16(5)6)9-13(18)12-7-8-17(10-12)14(19)20-15(2,3)4/h9,12H,7-8,10H2,1-6H3/b11-9+.
What are the key properties of tert-butyl 3-[(E)-3-(dimethylamino)but-2-enoyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(E)-3-(dimethylamino)but-2-enoyl]pyrrolidine-1-carboxylate has a molecular weight of 282.38 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(E)-3-(dimethylamino)but-2-enoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 139580386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).