ethyl 3,3-dimethyl-2-(2-pyridin-4-ylethylcarbamoyl)butanoate

C16H24N2O3 — CID 116537797

IUPACethyl 3,3-dimethyl-2-(2-pyridin-4-ylethylcarbamoyl)butanoate
SMILESCCOC(=O)C(C(=O)NCCc1ccncc1)C(C)(C)C
InChIInChI=1S/C16H24N2O3/c1-5-21-15(20)13(16(2,3)4)14(19)18-11-8-12-6-9-17-10-7-12/h6-7,9-10,13H,5,8,11H2,1-4H3,(H,18,19)
InChIKeySMXPDELHOBCOLO-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.97
Rot. Bonds6

About ethyl 3,3-dimethyl-2-(2-pyridin-4-ylethylcarbamoyl)butanoate

ethyl 3,3-dimethyl-2-(2-pyridin-4-ylethylcarbamoyl)butanoate (PubChem CID 116537797) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-(2-pyridin-4-ylethylcarbamoyl)butanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2-(2-pyridin-4-ylethylcarbamoyl)butanoate
PubChem CID116537797
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Nameethyl 3,3-dimethyl-2-(2-pyridin-4-ylethylcarbamoyl)butanoate
SMILESCCOC(=O)C(C(=O)NCCc1ccncc1)C(C)(C)C
InChIInChI=1S/C16H24N2O3/c1-5-21-15(20)13(16(2,3)4)14(19)18-11-8-12-6-9-17-10-7-12/h6-7,9-10,13H,5,8,11H2,1-4H3,(H,18,19)
InChIKeySMXPDELHOBCOLO-UHFFFAOYSA-N
XLogP1.97
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.97
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-(2-pyridin-2-ylethylcarbamoyl)butanoate
CID 116537643
ethyl 3,3-dimethyl-2-[(3-methyl-4-pyridinyl)methylcarbamoyl]butanoate
CID 114701619
ethyl 3,3-dimethyl-2-[(4-methyl-3-pyridinyl)methylcarbamoyl]butanoate
CID 114957287
(2S)-2-amino-N-(2-pyridin-4-ylethyl)pentanamide
CID 107568774
(2R)-2-hydroxy-N-(2-pyridin-4-ylethyl)propanamide
CID 99965178
2-fluoro-N-(2-pyridin-4-ylethyl)propanamide
CID 174360560
2-bromo-2-methyl-N-(2-pyridin-4-ylethyl)propanamide
CID 82110489
ethyl 3,3-dimethyl-2-(3-methylbutylcarbamoyl)butanoate
CID 116537631
3,3-dimethyl-N-(2-pyridin-4-ylethyl)butanamide
CID 129259489
3-chloro-2-methyl-N-(2-pyridin-4-ylethyl)propanamide
CID 62727761
ethyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]-3,3-dimethylbutanoate
CID 116537652
tert-butyl N-[3-methyl-2-[(2-pyridin-4-ylethylamino)methyl]butyl]carbamate
CID 107441867

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-2-(2-pyridin-4-ylethylcarbamoyl)butanoate?
The IUPAC name of ethyl 3,3-dimethyl-2-(2-pyridin-4-ylethylcarbamoyl)butanoate (CID 116537797) is ethyl 3,3-dimethyl-2-(2-pyridin-4-ylethylcarbamoyl)butanoate.
What is the SMILES notation for ethyl 3,3-dimethyl-2-(2-pyridin-4-ylethylcarbamoyl)butanoate?
The canonical SMILES for ethyl 3,3-dimethyl-2-(2-pyridin-4-ylethylcarbamoyl)butanoate is CCOC(=O)C(C(=O)NCCc1ccncc1)C(C)(C)C.
What is the InChIKey of ethyl 3,3-dimethyl-2-(2-pyridin-4-ylethylcarbamoyl)butanoate?
The InChIKey is SMXPDELHOBCOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-5-21-15(20)13(16(2,3)4)14(19)18-11-8-12-6-9-17-10-7-12/h6-7,9-10,13H,5,8,11H2,1-4H3,(H,18,19).
What are the key properties of ethyl 3,3-dimethyl-2-(2-pyridin-4-ylethylcarbamoyl)butanoate?
ethyl 3,3-dimethyl-2-(2-pyridin-4-ylethylcarbamoyl)butanoate has a molecular weight of 292.38 g/mol, XLogP of 1.97, 6 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-(2-pyridin-4-ylethylcarbamoyl)butanoate is sourced from PubChem (CID 116537797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).