2-O-benzyl 1-O-tert-butyl 3,4-dihydro-2H-pyridine-1,2-dicarboxylate

C18H23NO4 — CID 141152597

IUPAC2-O-benzyl 1-O-tert-butyl 3,4-dihydro-2H-pyridine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C=CCCC1C(=O)OCc1ccccc1
InChIInChI=1S/C18H23NO4/c1-18(2,3)23-17(21)19-12-8-7-11-15(19)16(20)22-13-14-9-5-4-6-10-14/h4-6,8-10,12,15H,7,11,13H2,1-3H3
InChIKeyCGEFPFTVHDIXDW-UHFFFAOYSA-N
MW317.38 g/mol
LogP3.64
Rot. Bonds3

About 2-O-benzyl 1-O-tert-butyl 3,4-dihydro-2H-pyridine-1,2-dicarboxylate

2-O-benzyl 1-O-tert-butyl 3,4-dihydro-2H-pyridine-1,2-dicarboxylate (PubChem CID 141152597) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl 3,4-dihydro-2H-pyridine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl 3,4-dihydro-2H-pyridine-1,2-dicarboxylate
PubChem CID141152597
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name2-O-benzyl 1-O-tert-butyl 3,4-dihydro-2H-pyridine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C=CCCC1C(=O)OCc1ccccc1
InChIInChI=1S/C18H23NO4/c1-18(2,3)23-17(21)19-12-8-7-11-15(19)16(20)22-13-14-9-5-4-6-10-14/h4-6,8-10,12,15H,7,11,13H2,1-3H3
InChIKeyCGEFPFTVHDIXDW-UHFFFAOYSA-N
XLogP3.64
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
2-O-benzyl 1-O-tert-butyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate
CID 11313662
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
2-O-benzyl 1-O-tert-butyl 5-methoxypyrrolidine-1,2-dicarboxylate
CID 66985482
2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
CID 10958148
2-O-benzyl 1-O-tert-butyl (2S)-6-oxopiperidine-1,2-dicarboxylate
CID 11759402
6-O-benzyl 2-O-tert-butyl (1R,5R,6R)-2-azabicyclo[3.1.0]hex-3-ene-2,6-dicarboxylate
CID 131219978
2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
CID 118427975
benzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 67890856
2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654390
2-O-benzyl 1-O-tert-butyl (2S)-piperazine-1,2-dicarboxylate
CID 67807458

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl 3,4-dihydro-2H-pyridine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl 3,4-dihydro-2H-pyridine-1,2-dicarboxylate (CID 141152597) is 2-O-benzyl 1-O-tert-butyl 3,4-dihydro-2H-pyridine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl 3,4-dihydro-2H-pyridine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl 3,4-dihydro-2H-pyridine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1C=CCCC1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl 3,4-dihydro-2H-pyridine-1,2-dicarboxylate?
The InChIKey is CGEFPFTVHDIXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-18(2,3)23-17(21)19-12-8-7-11-15(19)16(20)22-13-14-9-5-4-6-10-14/h4-6,8-10,12,15H,7,11,13H2,1-3H3.
What are the key properties of 2-O-benzyl 1-O-tert-butyl 3,4-dihydro-2H-pyridine-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl 3,4-dihydro-2H-pyridine-1,2-dicarboxylate has a molecular weight of 317.38 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-tert-butyl 3,4-dihydro-2H-pyridine-1,2-dicarboxylate is sourced from PubChem (CID 141152597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).