tert-butyl (2R)-1-[(4E)-hexa-2,4-dienoyl]pyrrolidine-2-carboxylate

C15H23NO3 — CID 81003015

IUPACtert-butyl (2R)-1-[(4E)-hexa-2,4-dienoyl]pyrrolidine-2-carboxylate
SMILESC/C=C/C=CC(=O)N1CCC[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO3/c1-5-6-7-10-13(17)16-11-8-9-12(16)14(18)19-15(2,3)4/h5-7,10,12H,8-9,11H2,1-4H3/b6-5+,10-7?/t12-/m1/s1
InChIKeyGGMGINKJGHRHID-XPDHQUAESA-N
MW265.35 g/mol
LogP2.45
Rot. Bonds3

About tert-butyl (2R)-1-[(4E)-hexa-2,4-dienoyl]pyrrolidine-2-carboxylate

tert-butyl (2R)-1-[(4E)-hexa-2,4-dienoyl]pyrrolidine-2-carboxylate (PubChem CID 81003015) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is tert-butyl (2R)-1-[(4E)-hexa-2,4-dienoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-1-[(4E)-hexa-2,4-dienoyl]pyrrolidine-2-carboxylate
PubChem CID81003015
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Nametert-butyl (2R)-1-[(4E)-hexa-2,4-dienoyl]pyrrolidine-2-carboxylate
SMILESC/C=C/C=CC(=O)N1CCC[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO3/c1-5-6-7-10-13(17)16-11-8-9-12(16)14(18)19-15(2,3)4/h5-7,10,12H,8-9,11H2,1-4H3/b6-5+,10-7?/t12-/m1/s1
InChIKeyGGMGINKJGHRHID-XPDHQUAESA-N
XLogP2.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-1-[(E)-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carboxylate
CID 10835999
tert-butyl (2S)-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxylate
CID 81004131
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid
CID 13299703
[2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]azanium
CID 23254328
2-O-tert-butyl 1-O-ethyl (2R)-pyrrolidine-1,2-dicarboxylate
CID 66902636
tert-butyl 1-(2-aminoacetyl)pyrrolidine-2-carboxylate;hydrochloride
CID 76532364
tert-butyl (2S)-1-(2-aminoacetyl)pyrrolidine-2-carboxylate;hydrochloride
CID 57383535
tert-butyl (2S)-1-[amino(propan-2-yl)carbamoyl]pyrrolidine-2-carboxylate
CID 70474195
tert-butyl (2R)-1-(bicyclo[3.1.0]hexane-6-carbonyl)pyrrolidine-2-carboxylate
CID 81002521
tert-butyl (2S)-1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 132990202
2-O-tert-butyl 1-O-(2-methylpropyl) (2R)-pyrrolidine-1,2-dicarboxylate
CID 115536127
tert-butyl 1-hydroxypyrrolidine-2-carboxylate
CID 22666904

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-1-[(4E)-hexa-2,4-dienoyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R)-1-[(4E)-hexa-2,4-dienoyl]pyrrolidine-2-carboxylate (CID 81003015) is tert-butyl (2R)-1-[(4E)-hexa-2,4-dienoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R)-1-[(4E)-hexa-2,4-dienoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R)-1-[(4E)-hexa-2,4-dienoyl]pyrrolidine-2-carboxylate is C/C=C/C=CC(=O)N1CCC[C@@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-1-[(4E)-hexa-2,4-dienoyl]pyrrolidine-2-carboxylate?
The InChIKey is GGMGINKJGHRHID-XPDHQUAESA-N. The full InChI is InChI=1S/C15H23NO3/c1-5-6-7-10-13(17)16-11-8-9-12(16)14(18)19-15(2,3)4/h5-7,10,12H,8-9,11H2,1-4H3/b6-5+,10-7?/t12-/m1/s1.
What are the key properties of tert-butyl (2R)-1-[(4E)-hexa-2,4-dienoyl]pyrrolidine-2-carboxylate?
tert-butyl (2R)-1-[(4E)-hexa-2,4-dienoyl]pyrrolidine-2-carboxylate has a molecular weight of 265.35 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-1-[(4E)-hexa-2,4-dienoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 81003015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).