methyl (2R)-2-hex-1-ynyl-2H-pyridine-1-carboxylate

C13H17NO2 — CID 102323949

IUPACmethyl (2R)-2-hex-1-ynyl-2H-pyridine-1-carboxylate
SMILESCCCCC#C[C@H]1C=CC=CN1C(=O)OC
InChIInChI=1S/C13H17NO2/c1-3-4-5-6-9-12-10-7-8-11-14(12)13(15)16-2/h7-8,10-12H,3-5H2,1-2H3/t12-/m0/s1
InChIKeyXAQHIUVXVVWNBC-LBPRGKRZSA-N
MW219.28 g/mol
LogP2.70
Rot. Bonds2

About methyl (2R)-2-hex-1-ynyl-2H-pyridine-1-carboxylate

methyl (2R)-2-hex-1-ynyl-2H-pyridine-1-carboxylate (PubChem CID 102323949) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is methyl (2R)-2-hex-1-ynyl-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-2-hex-1-ynyl-2H-pyridine-1-carboxylate
PubChem CID102323949
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namemethyl (2R)-2-hex-1-ynyl-2H-pyridine-1-carboxylate
SMILESCCCCC#C[C@H]1C=CC=CN1C(=O)OC
InChIInChI=1S/C13H17NO2/c1-3-4-5-6-9-12-10-7-8-11-14(12)13(15)16-2/h7-8,10-12H,3-5H2,1-2H3/t12-/m0/s1
InChIKeyXAQHIUVXVVWNBC-LBPRGKRZSA-N
XLogP2.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-trimethylsilylethynyl)-2H-pyridine-1-carboxylate
CID 12853371
methyl 6-methyl-2-(2-trimethylsilylethynyl)-2H-pyridine-1-carboxylate
CID 12853373
1(2h)-Pyridinecarboxylic acid,2-(2-propenyl)-,methyl ester
CID 13382552
methyl 3-methyl-2-prop-2-enyl-2H-pyridine-1-carboxylate
CID 13382558
methyl 2-butyl-2H-pyridine-1-carboxylate
CID 12416609
methyl 2-methyl-2H-pyridine-1-carboxylate
CID 12853358
methyl 2-ethylpyridine-1(2H)-carboxylate
CID 12853359
(r,s)-2-Vinyl-2h-pyridine-1-carboxylic acid methyl ester
CID 12853365
ethyl 2-(2-trimethylsilylethynyl)-2H-pyridine-1-carboxylate
CID 24812908
ethyl 2-hex-1-ynyl-2H-pyridine-1-carboxylate
CID 24813164
ethenyl 2-methyl-2H-pyridine-1-carboxylate
CID 134986100
methyl 2-pent-1-ynyl-2H-pyridine-1-carboxylate
CID 135085469

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-hex-1-ynyl-2H-pyridine-1-carboxylate?
The IUPAC name of methyl (2R)-2-hex-1-ynyl-2H-pyridine-1-carboxylate (CID 102323949) is methyl (2R)-2-hex-1-ynyl-2H-pyridine-1-carboxylate.
What is the SMILES notation for methyl (2R)-2-hex-1-ynyl-2H-pyridine-1-carboxylate?
The canonical SMILES for methyl (2R)-2-hex-1-ynyl-2H-pyridine-1-carboxylate is CCCCC#C[C@H]1C=CC=CN1C(=O)OC.
What is the InChIKey of methyl (2R)-2-hex-1-ynyl-2H-pyridine-1-carboxylate?
The InChIKey is XAQHIUVXVVWNBC-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-4-5-6-9-12-10-7-8-11-14(12)13(15)16-2/h7-8,10-12H,3-5H2,1-2H3/t12-/m0/s1.
What are the key properties of methyl (2R)-2-hex-1-ynyl-2H-pyridine-1-carboxylate?
methyl (2R)-2-hex-1-ynyl-2H-pyridine-1-carboxylate has a molecular weight of 219.28 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-hex-1-ynyl-2H-pyridine-1-carboxylate is sourced from PubChem (CID 102323949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).