1-O-tert-butyl 2-O-methyl (2R,4S,5R)-4-(2-methylpropyl)-6-oxo-5-[(E)-3-phenylprop-2-enyl]piperidine-1,2-dicarboxylate

C25H35NO5 — CID 11661911

IUPAC1-O-tert-butyl 2-O-methyl (2R,4S,5R)-4-(2-methylpropyl)-6-oxo-5-[(E)-3-phenylprop-2-enyl]piperidine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@H](CC(C)C)[C@@H](C/C=C/c2ccccc2)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H35NO5/c1-17(2)15-19-16-21(23(28)30-6)26(24(29)31-25(3,4)5)22(27)20(19)14-10-13-18-11-8-7-9-12-18/h7-13,17,19-21H,14-16H2,1-6H3/b13-10+/t19-,20+,21+/m0/s1
InChIKeyPECCLJAOGAIJPD-GYECDMDRSA-N
MW429.56 g/mol
LogP5.08
Rot. Bonds6

About 1-O-tert-butyl 2-O-methyl (2R,4S,5R)-4-(2-methylpropyl)-6-oxo-5-[(E)-3-phenylprop-2-enyl]piperidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2R,4S,5R)-4-(2-methylpropyl)-6-oxo-5-[(E)-3-phenylprop-2-enyl]piperidine-1,2-dicarboxylate (PubChem CID 11661911) has the molecular formula C25H35NO5 and a molecular weight of 429.56 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R,4S,5R)-4-(2-methylpropyl)-6-oxo-5-[(E)-3-phenylprop-2-enyl]piperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2R,4S,5R)-4-(2-methylpropyl)-6-oxo-5-[(E)-3-phenylprop-2-enyl]piperidine-1,2-dicarboxylate
PubChem CID11661911
Molecular FormulaC25H35NO5
Molecular Weight429.56 g/mol
Exact Mass429.25
IUPAC Name1-O-tert-butyl 2-O-methyl (2R,4S,5R)-4-(2-methylpropyl)-6-oxo-5-[(E)-3-phenylprop-2-enyl]piperidine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@H](CC(C)C)[C@@H](C/C=C/c2ccccc2)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H35NO5/c1-17(2)15-19-16-21(23(28)30-6)26(24(29)31-25(3,4)5)22(27)20(19)14-10-13-18-11-8-7-9-12-18/h7-13,17,19-21H,14-16H2,1-6H3/b13-10+/t19-,20+,21+/m0/s1
InChIKeyPECCLJAOGAIJPD-GYECDMDRSA-N
XLogP5.08
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 10912226
(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carboxylate
CID 11885506
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CID 167481585
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-(3-phenylprop-2-enyl)pyrrolidine-1,2-dicarboxylate
CID 91542059
1-O-tert-butyl 2-O-methyl (2S)-4-[(dimethylamino)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 11594589
1-O-tert-butyl 2-O-ethyl (2S,4S)-4-benzyl-5-oxopyrrolidine-1,2-dicarboxylate
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1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-(3-phenylpropyl)-5-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate
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1-O-tert-butyl 2-O-methyl (2R,5S)-5-phenylpyrrolidine-1,2-dicarboxylate
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1-O-tert-butyl 2-O-methyl (2S,4R)-4-acetyloxy-5-oxopyrrolidine-1,2-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,4S,5R)-4-(2-methylpropyl)-6-oxo-5-[(E)-3-phenylprop-2-enyl]piperidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,4S,5R)-4-(2-methylpropyl)-6-oxo-5-[(E)-3-phenylprop-2-enyl]piperidine-1,2-dicarboxylate (CID 11661911) is 1-O-tert-butyl 2-O-methyl (2R,4S,5R)-4-(2-methylpropyl)-6-oxo-5-[(E)-3-phenylprop-2-enyl]piperidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R,4S,5R)-4-(2-methylpropyl)-6-oxo-5-[(E)-3-phenylprop-2-enyl]piperidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R,4S,5R)-4-(2-methylpropyl)-6-oxo-5-[(E)-3-phenylprop-2-enyl]piperidine-1,2-dicarboxylate is COC(=O)[C@H]1C[C@H](CC(C)C)[C@@H](C/C=C/c2ccccc2)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R,4S,5R)-4-(2-methylpropyl)-6-oxo-5-[(E)-3-phenylprop-2-enyl]piperidine-1,2-dicarboxylate?
The InChIKey is PECCLJAOGAIJPD-GYECDMDRSA-N. The full InChI is InChI=1S/C25H35NO5/c1-17(2)15-19-16-21(23(28)30-6)26(24(29)31-25(3,4)5)22(27)20(19)14-10-13-18-11-8-7-9-12-18/h7-13,17,19-21H,14-16H2,1-6H3/b13-10+/t19-,20+,21+/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2R,4S,5R)-4-(2-methylpropyl)-6-oxo-5-[(E)-3-phenylprop-2-enyl]piperidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2R,4S,5R)-4-(2-methylpropyl)-6-oxo-5-[(E)-3-phenylprop-2-enyl]piperidine-1,2-dicarboxylate has a molecular weight of 429.56 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2R,4S,5R)-4-(2-methylpropyl)-6-oxo-5-[(E)-3-phenylprop-2-enyl]piperidine-1,2-dicarboxylate is sourced from PubChem (CID 11661911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).