tert-butyl (2S,5R)-1-(2-methoxy-2-oxoacetyl)-5-prop-2-enylpyrrolidine-2-carboxylate

C15H23NO5 — CID 11426478

IUPACtert-butyl (2S,5R)-1-(2-methoxy-2-oxoacetyl)-5-prop-2-enylpyrrolidine-2-carboxylate
SMILESC=CC[C@H]1CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)C(=O)OC
InChIInChI=1S/C15H23NO5/c1-6-7-10-8-9-11(13(18)21-15(2,3)4)16(10)12(17)14(19)20-5/h6,10-11H,1,7-9H2,2-5H3/t10-,11-/m0/s1
InChIKeyIPQANGFCMNLXGQ-QWRGUYRKSA-N
MW297.35 g/mol
LogP1.44
Rot. Bonds3

About tert-butyl (2S,5R)-1-(2-methoxy-2-oxoacetyl)-5-prop-2-enylpyrrolidine-2-carboxylate

tert-butyl (2S,5R)-1-(2-methoxy-2-oxoacetyl)-5-prop-2-enylpyrrolidine-2-carboxylate (PubChem CID 11426478) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is tert-butyl (2S,5R)-1-(2-methoxy-2-oxoacetyl)-5-prop-2-enylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-1-(2-methoxy-2-oxoacetyl)-5-prop-2-enylpyrrolidine-2-carboxylate
PubChem CID11426478
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Nametert-butyl (2S,5R)-1-(2-methoxy-2-oxoacetyl)-5-prop-2-enylpyrrolidine-2-carboxylate
SMILESC=CC[C@H]1CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)C(=O)OC
InChIInChI=1S/C15H23NO5/c1-6-7-10-8-9-11(13(18)21-15(2,3)4)16(10)12(17)14(19)20-5/h6,10-11H,1,7-9H2,2-5H3/t10-,11-/m0/s1
InChIKeyIPQANGFCMNLXGQ-QWRGUYRKSA-N
XLogP1.44
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate
CID 168981103
1-O-tert-butyl 2-O-ethyl (2R,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 59828299
1-O-tert-butyl 2-O-methyl (2S,6R)-6-prop-2-enylpiperidine-1,2-dicarboxylate
CID 67092681
1-O-tert-butyl 2-O-ethyl 5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 66750521
tert-butyl (2S,5R)-2-(hydroxymethyl)-5-prop-2-enylpyrrolidine-1-carboxylate
CID 67093055
tert-butyl 2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]-5-prop-2-enylpyrrolidine-1-carboxylate
CID 67093122
ditert-butyl (2S,5S)-5-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate
CID 167395986
(2S,6R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-prop-2-enylpiperidine-2-carboxylic acid
CID 141291212
tert-butyl 2-prop-2-enylpyrrolidine-1-carboxylate
CID 3755290
methyl (2S,6R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]-6-prop-2-enylpiperidine-2-carboxylate
CID 58741984
ditert-butyl (2S,5S)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate
CID 91484630
1-O-tert-butyl 2-O-methyl (2S,4S)-5-hydroxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 11460327

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-1-(2-methoxy-2-oxoacetyl)-5-prop-2-enylpyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-1-(2-methoxy-2-oxoacetyl)-5-prop-2-enylpyrrolidine-2-carboxylate (CID 11426478) is tert-butyl (2S,5R)-1-(2-methoxy-2-oxoacetyl)-5-prop-2-enylpyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-1-(2-methoxy-2-oxoacetyl)-5-prop-2-enylpyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-1-(2-methoxy-2-oxoacetyl)-5-prop-2-enylpyrrolidine-2-carboxylate is C=CC[C@H]1CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)C(=O)OC.
What is the InChIKey of tert-butyl (2S,5R)-1-(2-methoxy-2-oxoacetyl)-5-prop-2-enylpyrrolidine-2-carboxylate?
The InChIKey is IPQANGFCMNLXGQ-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H23NO5/c1-6-7-10-8-9-11(13(18)21-15(2,3)4)16(10)12(17)14(19)20-5/h6,10-11H,1,7-9H2,2-5H3/t10-,11-/m0/s1.
What are the key properties of tert-butyl (2S,5R)-1-(2-methoxy-2-oxoacetyl)-5-prop-2-enylpyrrolidine-2-carboxylate?
tert-butyl (2S,5R)-1-(2-methoxy-2-oxoacetyl)-5-prop-2-enylpyrrolidine-2-carboxylate has a molecular weight of 297.35 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-1-(2-methoxy-2-oxoacetyl)-5-prop-2-enylpyrrolidine-2-carboxylate is sourced from PubChem (CID 11426478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).