ethyl 3,3-dimethyl-2-[(3-methyl-4-pyridinyl)methylcarbamoyl]butanoate

C16H24N2O3 — CID 114701619

IUPACethyl 3,3-dimethyl-2-[(3-methyl-4-pyridinyl)methylcarbamoyl]butanoate
SMILESCCOC(=O)C(C(=O)NCc1ccncc1C)C(C)(C)C
InChIInChI=1S/C16H24N2O3/c1-6-21-15(20)13(16(3,4)5)14(19)18-10-12-7-8-17-9-11(12)2/h7-9,13H,6,10H2,1-5H3,(H,18,19)
InChIKeyYSAQWQFRBMDESU-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.23
Rot. Bonds5

About ethyl 3,3-dimethyl-2-[(3-methyl-4-pyridinyl)methylcarbamoyl]butanoate

ethyl 3,3-dimethyl-2-[(3-methyl-4-pyridinyl)methylcarbamoyl]butanoate (PubChem CID 114701619) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-[(3-methyl-4-pyridinyl)methylcarbamoyl]butanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2-[(3-methyl-4-pyridinyl)methylcarbamoyl]butanoate
PubChem CID114701619
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Nameethyl 3,3-dimethyl-2-[(3-methyl-4-pyridinyl)methylcarbamoyl]butanoate
SMILESCCOC(=O)C(C(=O)NCc1ccncc1C)C(C)(C)C
InChIInChI=1S/C16H24N2O3/c1-6-21-15(20)13(16(3,4)5)14(19)18-10-12-7-8-17-9-11(12)2/h7-9,13H,6,10H2,1-5H3,(H,18,19)
InChIKeyYSAQWQFRBMDESU-UHFFFAOYSA-N
XLogP2.23
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3,3-dimethyl-2-[(4-methyl-3-pyridinyl)methylcarbamoyl]butanoate
CID 114957287
2-(aminomethyl)-4,4-dimethyl-N-[(3-methyl-4-pyridinyl)methyl]pentanamide
CID 107472817
ethyl 3,3-dimethyl-2-(2-pyridin-4-ylethylcarbamoyl)butanoate
CID 116537797
(2R)-2-amino-4-methyl-N-[(3-methyl-4-pyridinyl)methyl]pentanamide
CID 104941409
(2R)-2-amino-N-[(3-methyl-4-pyridinyl)methyl]-2-phenylacetamide
CID 104941421
ethyl 3,3-dimethyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]butanoate
CID 116537892
(2S)-2-amino-N-[(3-methyl-4-pyridinyl)methyl]-4-methylsulfanylbutanamide
CID 104941423
(2R)-2-amino-N-[(3-methyl-4-pyridinyl)methyl]-3-phenylpropanamide
CID 104941410
4-amino-N-[(3-methyl-4-pyridinyl)methyl]butanamide
CID 114700223
(2R)-2-amino-N-[(3-methyl-4-pyridinyl)methyl]-4-phenylbutanamide
CID 166260300
N-[(3-methyl-4-pyridinyl)methyl]-3-(propylamino)pyridine-4-carboxamide
CID 105071463
N-[(3-methyl-4-pyridinyl)methyl]-4-(propylamino)pyridine-3-carboxamide
CID 114701819

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-2-[(3-methyl-4-pyridinyl)methylcarbamoyl]butanoate?
The IUPAC name of ethyl 3,3-dimethyl-2-[(3-methyl-4-pyridinyl)methylcarbamoyl]butanoate (CID 114701619) is ethyl 3,3-dimethyl-2-[(3-methyl-4-pyridinyl)methylcarbamoyl]butanoate.
What is the SMILES notation for ethyl 3,3-dimethyl-2-[(3-methyl-4-pyridinyl)methylcarbamoyl]butanoate?
The canonical SMILES for ethyl 3,3-dimethyl-2-[(3-methyl-4-pyridinyl)methylcarbamoyl]butanoate is CCOC(=O)C(C(=O)NCc1ccncc1C)C(C)(C)C.
What is the InChIKey of ethyl 3,3-dimethyl-2-[(3-methyl-4-pyridinyl)methylcarbamoyl]butanoate?
The InChIKey is YSAQWQFRBMDESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-6-21-15(20)13(16(3,4)5)14(19)18-10-12-7-8-17-9-11(12)2/h7-9,13H,6,10H2,1-5H3,(H,18,19).
What are the key properties of ethyl 3,3-dimethyl-2-[(3-methyl-4-pyridinyl)methylcarbamoyl]butanoate?
ethyl 3,3-dimethyl-2-[(3-methyl-4-pyridinyl)methylcarbamoyl]butanoate has a molecular weight of 292.38 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-2-[(3-methyl-4-pyridinyl)methylcarbamoyl]butanoate is sourced from PubChem (CID 114701619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).