prop-2-ynyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate

C10H13NO2 — CID 2229

IUPACprop-2-ynyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESC#CCOC(=O)C1=CCCN(C)C1
InChIInChI=1S/C10H13NO2/c1-3-7-13-10(12)9-5-4-6-11(2)8-9/h1,5H,4,6-8H2,2H3
InChIKeySPHRJZBOFYIKMC-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.42
Rot. Bonds2

About prop-2-ynyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate

prop-2-ynyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 2229) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is prop-2-ynyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID2229
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Nameprop-2-ynyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESC#CCOC(=O)C1=CCCN(C)C1
InChIInChI=1S/C10H13NO2/c1-3-7-13-10(12)9-5-4-6-11(2)8-9/h1,5H,4,6-8H2,2H3
InChIKeySPHRJZBOFYIKMC-UHFFFAOYSA-N
XLogP0.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1,2,2,2-pentadeuterioethyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrochloride
CID 171382504
(NE)-N-[1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)but-3-ynylidene]hydroxylamine
CID 15598790
2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 175349372
1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 19023723
N-methoxy-N,1-dimethyl-3,6-dihydro-2H-pyridine-5-carboxamide
CID 15048511
1-methyl-5-(prop-2-ynoxymethyl)-3,6-dihydro-2H-pyridine;hydrochloride
CID 117069152
1-O-tert-butyl 5-O-ethyl 3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 11379830
methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;4-stibonobenzoic acid
CID 28362
chloromethyl octanoate;methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 70414758
N,N-dibutyl-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide;oxalic acid
CID 132897269
1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-N-prop-2-ynoxymethanimine;hydrochloride
CID 3072071
4-methoxyimino-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)but-2-enoic acid
CID 54101427

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of prop-2-ynyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 2229) is prop-2-ynyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for prop-2-ynyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for prop-2-ynyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate is C#CCOC(=O)C1=CCCN(C)C1.
What is the InChIKey of prop-2-ynyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is SPHRJZBOFYIKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-3-7-13-10(12)9-5-4-6-11(2)8-9/h1,5H,4,6-8H2,2H3.
What are the key properties of prop-2-ynyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate?
prop-2-ynyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 179.22 g/mol, XLogP of 0.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 2229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).