methyl 2,2-dimethyl-3-(2-pyridin-2-ylethoxy)propanoate

C13H19NO3 — CID 79622873

IUPACmethyl 2,2-dimethyl-3-(2-pyridin-2-ylethoxy)propanoate
SMILESCOC(=O)C(C)(C)COCCc1ccccn1
InChIInChI=1S/C13H19NO3/c1-13(2,12(15)16-3)10-17-9-7-11-6-4-5-8-14-11/h4-6,8H,7,9-10H2,1-3H3
InChIKeyPPOYYLXAFWXYCI-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.84
Rot. Bonds6

About methyl 2,2-dimethyl-3-(2-pyridin-2-ylethoxy)propanoate

methyl 2,2-dimethyl-3-(2-pyridin-2-ylethoxy)propanoate (PubChem CID 79622873) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-(2-pyridin-2-ylethoxy)propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-(2-pyridin-2-ylethoxy)propanoate
PubChem CID79622873
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Namemethyl 2,2-dimethyl-3-(2-pyridin-2-ylethoxy)propanoate
SMILESCOC(=O)C(C)(C)COCCc1ccccn1
InChIInChI=1S/C13H19NO3/c1-13(2,12(15)16-3)10-17-9-7-11-6-4-5-8-14-11/h4-6,8H,7,9-10H2,1-3H3
InChIKeyPPOYYLXAFWXYCI-UHFFFAOYSA-N
XLogP1.84
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-3-(2-pyridin-2-ylethoxy)propanehydrazide
CID 79628320
methyl 2,2-dimethyl-3-(3-pyridin-2-ylpropanoylamino)propanoate
CID 75425844
2-methyl-N-[2-(2-pyridin-2-ylethoxy)ethyl]propan-2-amine
CID 62456481
methyl 2-methyl-4-(2-pyridin-2-ylethoxy)but-2-enoate
CID 77076347
2,2-dimethyl-N-propan-2-yl-3-(2-pyridin-2-ylethoxy)propan-1-amine
CID 79626684
2-methyl-1-(propylamino)-3-(2-pyridin-2-ylethoxy)propan-2-ol
CID 66336556
methyl 2-methyl-2-pyridin-2-ylpropanoate
CID 58077167
7-(2-pyridin-2-ylethoxy)heptan-2-one
CID 23045048
2-methoxy-2-methyl-N-(2-pyridin-2-ylethyl)propanamide
CID 58929163
3-(2-pyridin-2-ylethoxy)propanal
CID 63039480
2-(2-pyridin-2-ylethoxy)ethyl methanesulfonate
CID 164863445
6-(2-pyridin-2-ylethoxy)hexanoyl chloride
CID 15166942

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-(2-pyridin-2-ylethoxy)propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-(2-pyridin-2-ylethoxy)propanoate (CID 79622873) is methyl 2,2-dimethyl-3-(2-pyridin-2-ylethoxy)propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-(2-pyridin-2-ylethoxy)propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-(2-pyridin-2-ylethoxy)propanoate is COC(=O)C(C)(C)COCCc1ccccn1.
What is the InChIKey of methyl 2,2-dimethyl-3-(2-pyridin-2-ylethoxy)propanoate?
The InChIKey is PPOYYLXAFWXYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-13(2,12(15)16-3)10-17-9-7-11-6-4-5-8-14-11/h4-6,8H,7,9-10H2,1-3H3.
What are the key properties of methyl 2,2-dimethyl-3-(2-pyridin-2-ylethoxy)propanoate?
methyl 2,2-dimethyl-3-(2-pyridin-2-ylethoxy)propanoate has a molecular weight of 237.30 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-(2-pyridin-2-ylethoxy)propanoate is sourced from PubChem (CID 79622873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).