ethyl (3S)-3-methyl-5-methylimino-5-pyridin-2-ylpentanoate

C14H20N2O2 — CID 166864281

IUPACethyl (3S)-3-methyl-5-methylimino-5-pyridin-2-ylpentanoate
SMILESCCOC(=O)C[C@@H](C)C/C(=N\C)c1ccccn1
InChIInChI=1S/C14H20N2O2/c1-4-18-14(17)10-11(2)9-13(15-3)12-7-5-6-8-16-12/h5-8,11H,4,9-10H2,1-3H3/b15-13+/t11-/m0/s1
InChIKeyBVTRBQVCQLXCQY-VJSMGTLGSA-N
MW248.33 g/mol
LogP2.48
Rot. Bonds6

About ethyl (3S)-3-methyl-5-methylimino-5-pyridin-2-ylpentanoate

ethyl (3S)-3-methyl-5-methylimino-5-pyridin-2-ylpentanoate (PubChem CID 166864281) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is ethyl (3S)-3-methyl-5-methylimino-5-pyridin-2-ylpentanoate.

Molecular Properties

Compound Nameethyl (3S)-3-methyl-5-methylimino-5-pyridin-2-ylpentanoate
PubChem CID166864281
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Nameethyl (3S)-3-methyl-5-methylimino-5-pyridin-2-ylpentanoate
SMILESCCOC(=O)C[C@@H](C)C/C(=N\C)c1ccccn1
InChIInChI=1S/C14H20N2O2/c1-4-18-14(17)10-11(2)9-13(15-3)12-7-5-6-8-16-12/h5-8,11H,4,9-10H2,1-3H3/b15-13+/t11-/m0/s1
InChIKeyBVTRBQVCQLXCQY-VJSMGTLGSA-N
XLogP2.48
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl pyridine-2-carboxylate
CID 17307
diethyl 2-(2-pyridin-2-ylprop-2-enoyl)propanedioate
CID 89130402
diethyl 2-(pyridin-2-ylamino)butanedioate
CID 177223404
ethyl 2-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]acetate
CID 177496938
propan-2-yl N-(1-pyridin-2-ylpropylidene)carbamate
CID 173495171
ethyl 2-[ethyl(pyridine-2-carbonyl)amino]acetate
CID 54901225
ethyl 3-hydroxy-2-(pyridine-2-carbonylamino)propanoate
CID 70817337
2,2-diethoxy-1-pyridin-2-ylethanone
CID 13057565
[(Z)-[amino(pyridin-2-yl)methylidene]amino] 2-chloroacetate
CID 88937741
ethyl 5-methyl-3-oxo-2-(pyridine-2-carbonylamino)hexanoate
CID 59226293
2-methylpentyl pyridine-2-carboxylate
CID 150671770
ethyl (2Z)-2-hydroxyimino-2-(pyridine-2-carbonylamino)acetate
CID 172551439

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-methyl-5-methylimino-5-pyridin-2-ylpentanoate?
The IUPAC name of ethyl (3S)-3-methyl-5-methylimino-5-pyridin-2-ylpentanoate (CID 166864281) is ethyl (3S)-3-methyl-5-methylimino-5-pyridin-2-ylpentanoate.
What is the SMILES notation for ethyl (3S)-3-methyl-5-methylimino-5-pyridin-2-ylpentanoate?
The canonical SMILES for ethyl (3S)-3-methyl-5-methylimino-5-pyridin-2-ylpentanoate is CCOC(=O)C[C@@H](C)C/C(=N\C)c1ccccn1.
What is the InChIKey of ethyl (3S)-3-methyl-5-methylimino-5-pyridin-2-ylpentanoate?
The InChIKey is BVTRBQVCQLXCQY-VJSMGTLGSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-4-18-14(17)10-11(2)9-13(15-3)12-7-5-6-8-16-12/h5-8,11H,4,9-10H2,1-3H3/b15-13+/t11-/m0/s1.
What are the key properties of ethyl (3S)-3-methyl-5-methylimino-5-pyridin-2-ylpentanoate?
ethyl (3S)-3-methyl-5-methylimino-5-pyridin-2-ylpentanoate has a molecular weight of 248.33 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-methyl-5-methylimino-5-pyridin-2-ylpentanoate is sourced from PubChem (CID 166864281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).