methyl (2S)-1-acetyl-3,4-dihydro-2H-pyridine-2-carboxylate

C9H13NO3 — CID 15907264

IUPACmethyl (2S)-1-acetyl-3,4-dihydro-2H-pyridine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC=CN1C(C)=O
InChIInChI=1S/C9H13NO3/c1-7(11)10-6-4-3-5-8(10)9(12)13-2/h4,6,8H,3,5H2,1-2H3/t8-/m0/s1
InChIKeySCWKRJJSDGYXIG-QMMMGPOBSA-N
MW183.21 g/mol
LogP0.68
Rot. Bonds1

About methyl (2S)-1-acetyl-3,4-dihydro-2H-pyridine-2-carboxylate

methyl (2S)-1-acetyl-3,4-dihydro-2H-pyridine-2-carboxylate (PubChem CID 15907264) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is methyl (2S)-1-acetyl-3,4-dihydro-2H-pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-acetyl-3,4-dihydro-2H-pyridine-2-carboxylate
PubChem CID15907264
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Namemethyl (2S)-1-acetyl-3,4-dihydro-2H-pyridine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC=CN1C(C)=O
InChIInChI=1S/C9H13NO3/c1-7(11)10-6-4-3-5-8(10)9(12)13-2/h4,6,8H,3,5H2,1-2H3/t8-/m0/s1
InChIKeySCWKRJJSDGYXIG-QMMMGPOBSA-N
XLogP0.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-acetyl-3,4-dihydro-2H-pyridine-2-carboxylate?
The IUPAC name of methyl (2S)-1-acetyl-3,4-dihydro-2H-pyridine-2-carboxylate (CID 15907264) is methyl (2S)-1-acetyl-3,4-dihydro-2H-pyridine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-acetyl-3,4-dihydro-2H-pyridine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-acetyl-3,4-dihydro-2H-pyridine-2-carboxylate is COC(=O)[C@@H]1CCC=CN1C(C)=O.
What is the InChIKey of methyl (2S)-1-acetyl-3,4-dihydro-2H-pyridine-2-carboxylate?
The InChIKey is SCWKRJJSDGYXIG-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H13NO3/c1-7(11)10-6-4-3-5-8(10)9(12)13-2/h4,6,8H,3,5H2,1-2H3/t8-/m0/s1.
What are the key properties of methyl (2S)-1-acetyl-3,4-dihydro-2H-pyridine-2-carboxylate?
methyl (2S)-1-acetyl-3,4-dihydro-2H-pyridine-2-carboxylate has a molecular weight of 183.21 g/mol, XLogP of 0.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-acetyl-3,4-dihydro-2H-pyridine-2-carboxylate is sourced from PubChem (CID 15907264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).