tert-butyl (2S)-1-acetyl-5-ethenyl-3,4-dihydro-2H-pyridine-2-carboxylate

C14H21NO3 — CID 54171870

IUPACtert-butyl (2S)-1-acetyl-5-ethenyl-3,4-dihydro-2H-pyridine-2-carboxylate
SMILESC=CC1=CN(C(C)=O)[C@H](C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H21NO3/c1-6-11-7-8-12(15(9-11)10(2)16)13(17)18-14(3,4)5/h6,9,12H,1,7-8H2,2-5H3/t12-/m0/s1
InChIKeyOVOWAJNEFUXJTI-LBPRGKRZSA-N
MW251.33 g/mol
LogP2.41
Rot. Bonds2

About tert-butyl (2S)-1-acetyl-5-ethenyl-3,4-dihydro-2H-pyridine-2-carboxylate

tert-butyl (2S)-1-acetyl-5-ethenyl-3,4-dihydro-2H-pyridine-2-carboxylate (PubChem CID 54171870) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl (2S)-1-acetyl-5-ethenyl-3,4-dihydro-2H-pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-acetyl-5-ethenyl-3,4-dihydro-2H-pyridine-2-carboxylate
PubChem CID54171870
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nametert-butyl (2S)-1-acetyl-5-ethenyl-3,4-dihydro-2H-pyridine-2-carboxylate
SMILESC=CC1=CN(C(C)=O)[C@H](C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H21NO3/c1-6-11-7-8-12(15(9-11)10(2)16)13(17)18-14(3,4)5/h6,9,12H,1,7-8H2,2-5H3/t12-/m0/s1
InChIKeyOVOWAJNEFUXJTI-LBPRGKRZSA-N
XLogP2.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-acetyl-5-ethenyl-3,4-dihydro-2H-pyridine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-acetyl-5-ethenyl-3,4-dihydro-2H-pyridine-2-carboxylate (CID 54171870) is tert-butyl (2S)-1-acetyl-5-ethenyl-3,4-dihydro-2H-pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-acetyl-5-ethenyl-3,4-dihydro-2H-pyridine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-acetyl-5-ethenyl-3,4-dihydro-2H-pyridine-2-carboxylate is C=CC1=CN(C(C)=O)[C@H](C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl (2S)-1-acetyl-5-ethenyl-3,4-dihydro-2H-pyridine-2-carboxylate?
The InChIKey is OVOWAJNEFUXJTI-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21NO3/c1-6-11-7-8-12(15(9-11)10(2)16)13(17)18-14(3,4)5/h6,9,12H,1,7-8H2,2-5H3/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-1-acetyl-5-ethenyl-3,4-dihydro-2H-pyridine-2-carboxylate?
tert-butyl (2S)-1-acetyl-5-ethenyl-3,4-dihydro-2H-pyridine-2-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-acetyl-5-ethenyl-3,4-dihydro-2H-pyridine-2-carboxylate is sourced from PubChem (CID 54171870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).