tert-butyl (2S)-2-[(E)-4-methoxy-4-oxobut-1-enyl]pyrrolidine-1-carboxylate

C14H23NO4 — CID 11369223

IUPACtert-butyl (2S)-2-[(E)-4-methoxy-4-oxobut-1-enyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)C/C=C/[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-14(2,3)19-13(17)15-10-6-8-11(15)7-5-9-12(16)18-4/h5,7,11H,6,8-10H2,1-4H3/b7-5+/t11-/m1/s1
InChIKeyCVHLMFNAPQIXBO-OKPNEXGHSA-N
MW269.34 g/mol
LogP2.51
Rot. Bonds3

About tert-butyl (2S)-2-[(E)-4-methoxy-4-oxobut-1-enyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(E)-4-methoxy-4-oxobut-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 11369223) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(E)-4-methoxy-4-oxobut-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(E)-4-methoxy-4-oxobut-1-enyl]pyrrolidine-1-carboxylate
PubChem CID11369223
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Nametert-butyl (2S)-2-[(E)-4-methoxy-4-oxobut-1-enyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)C/C=C/[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-14(2,3)19-13(17)15-10-6-8-11(15)7-5-9-12(16)18-4/h5,7,11H,6,8-10H2,1-4H3/b7-5+/t11-/m1/s1
InChIKeyCVHLMFNAPQIXBO-OKPNEXGHSA-N
XLogP2.51
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Vinylpyrrolidine, N-BOC protected
CID 13905156
(2S)-N-tert-butoxycarbonyl-2-vinylpyrrolidine
CID 11084803
tert-Butyl (2R)-2-ethenylpyrrolidine-1-carboxylate
CID 12185972
tert-butyl (1R,4S)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 10488092
Tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 15411266
(R)-2-methoxycarbonylmethyl-2,5-dihydropyrrole-1-carboxylic acid tert-butyl ester
CID 58639908
tert-butyl (2S)-2-[(E)-prop-1-enyl]pyrrolidine-1-carboxylate
CID 15201200
tert-butyl 2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate
CID 10399613
1-O-tert-butyl 8-O-methyl (6Z)-3,4,5,8-tetrahydro-2H-azocine-1,8-dicarboxylate
CID 42636781
tert-butyl 2-[(Z)-3-bromoprop-1-enyl]pyrrolidine-1-carboxylate
CID 134856134
tert-butyl 2-[(E)-oct-1-enyl]pyrrolidine-1-carboxylate
CID 138975109
tert-butyl (2S)-2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate
CID 162399038

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(E)-4-methoxy-4-oxobut-1-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(E)-4-methoxy-4-oxobut-1-enyl]pyrrolidine-1-carboxylate (CID 11369223) is tert-butyl (2S)-2-[(E)-4-methoxy-4-oxobut-1-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(E)-4-methoxy-4-oxobut-1-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(E)-4-methoxy-4-oxobut-1-enyl]pyrrolidine-1-carboxylate is COC(=O)C/C=C/[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(E)-4-methoxy-4-oxobut-1-enyl]pyrrolidine-1-carboxylate?
The InChIKey is CVHLMFNAPQIXBO-OKPNEXGHSA-N. The full InChI is InChI=1S/C14H23NO4/c1-14(2,3)19-13(17)15-10-6-8-11(15)7-5-9-12(16)18-4/h5,7,11H,6,8-10H2,1-4H3/b7-5+/t11-/m1/s1.
What are the key properties of tert-butyl (2S)-2-[(E)-4-methoxy-4-oxobut-1-enyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(E)-4-methoxy-4-oxobut-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 269.34 g/mol, XLogP of 2.51, 3 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)-4-methoxy-4-oxobut-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 11369223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).