pyridin-2-ylmethyl 3,3-dimethyl-2-methylidenebutanoate

C13H17NO2 — CID 11458652

IUPACpyridin-2-ylmethyl 3,3-dimethyl-2-methylidenebutanoate
SMILESC=C(C(=O)OCc1ccccn1)C(C)(C)C
InChIInChI=1S/C13H17NO2/c1-10(13(2,3)4)12(15)16-9-11-7-5-6-8-14-11/h5-8H,1,9H2,2-4H3
InChIKeyYFXNMGKSDQUUQF-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.73
Rot. Bonds3

About pyridin-2-ylmethyl 3,3-dimethyl-2-methylidenebutanoate

pyridin-2-ylmethyl 3,3-dimethyl-2-methylidenebutanoate (PubChem CID 11458652) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is pyridin-2-ylmethyl 3,3-dimethyl-2-methylidenebutanoate.

Molecular Properties

Compound Namepyridin-2-ylmethyl 3,3-dimethyl-2-methylidenebutanoate
PubChem CID11458652
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namepyridin-2-ylmethyl 3,3-dimethyl-2-methylidenebutanoate
SMILESC=C(C(=O)OCc1ccccn1)C(C)(C)C
InChIInChI=1S/C13H17NO2/c1-10(13(2,3)4)12(15)16-9-11-7-5-6-8-14-11/h5-8H,1,9H2,2-4H3
InChIKeyYFXNMGKSDQUUQF-UHFFFAOYSA-N
XLogP2.73
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 86795436
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pyridin-2-ylmethyl 2-trimethylsilylpropanoate
CID 11962005
pyridin-2-ylmethyl N,N-bis(sulfanyl)carbamate
CID 91115950
bis(pyridin-2-ylmethyl) (2S,3S)-2,3-dipropylbutanedioate
CID 102384710
bis(pyridin-2-ylmethyl) (2R,3R)-2,3-dipropylbutanedioate
CID 102384709
pyridin-2-ylmethyl 3-trimethylsilylpropanoate
CID 11962004
2-(5-methylhexa-1,3,5-trien-2-yloxymethyl)pyridine
CID 91037930
1-O-methyl 2-O-(pyridin-2-ylmethyl) benzene-1,2-dicarboxylate
CID 56504965
pyridin-2-ylmethyl (E)-2-propylhex-2-enoate
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CID 43053918

Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl 3,3-dimethyl-2-methylidenebutanoate?
The IUPAC name of pyridin-2-ylmethyl 3,3-dimethyl-2-methylidenebutanoate (CID 11458652) is pyridin-2-ylmethyl 3,3-dimethyl-2-methylidenebutanoate.
What is the SMILES notation for pyridin-2-ylmethyl 3,3-dimethyl-2-methylidenebutanoate?
The canonical SMILES for pyridin-2-ylmethyl 3,3-dimethyl-2-methylidenebutanoate is C=C(C(=O)OCc1ccccn1)C(C)(C)C.
What is the InChIKey of pyridin-2-ylmethyl 3,3-dimethyl-2-methylidenebutanoate?
The InChIKey is YFXNMGKSDQUUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-10(13(2,3)4)12(15)16-9-11-7-5-6-8-14-11/h5-8H,1,9H2,2-4H3.
What are the key properties of pyridin-2-ylmethyl 3,3-dimethyl-2-methylidenebutanoate?
pyridin-2-ylmethyl 3,3-dimethyl-2-methylidenebutanoate has a molecular weight of 219.28 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl 3,3-dimethyl-2-methylidenebutanoate is sourced from PubChem (CID 11458652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).