ethyl 2-[4-(dimethylamino)butan-2-ylcarbamoyl]-3,3-dimethylbutanoate

C15H30N2O3 — CID 116537897

IUPACethyl 2-[4-(dimethylamino)butan-2-ylcarbamoyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)NC(C)CCN(C)C)C(C)(C)C
InChIInChI=1S/C15H30N2O3/c1-8-20-14(19)12(15(3,4)5)13(18)16-11(2)9-10-17(6)7/h11-12H,8-10H2,1-7H3,(H,16,18)
InChIKeyZZMSFDIEKPUJQV-UHFFFAOYSA-N
MW286.42 g/mol
LogP1.67
Rot. Bonds7

About ethyl 2-[4-(dimethylamino)butan-2-ylcarbamoyl]-3,3-dimethylbutanoate

ethyl 2-[4-(dimethylamino)butan-2-ylcarbamoyl]-3,3-dimethylbutanoate (PubChem CID 116537897) has the molecular formula C15H30N2O3 and a molecular weight of 286.42 g/mol. Its IUPAC name is ethyl 2-[4-(dimethylamino)butan-2-ylcarbamoyl]-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 2-[4-(dimethylamino)butan-2-ylcarbamoyl]-3,3-dimethylbutanoate
PubChem CID116537897
Molecular FormulaC15H30N2O3
Molecular Weight286.42 g/mol
Exact Mass286.23
IUPAC Nameethyl 2-[4-(dimethylamino)butan-2-ylcarbamoyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)NC(C)CCN(C)C)C(C)(C)C
InChIInChI=1S/C15H30N2O3/c1-8-20-14(19)12(15(3,4)5)13(18)16-11(2)9-10-17(6)7/h11-12H,8-10H2,1-7H3,(H,16,18)
InChIKeyZZMSFDIEKPUJQV-UHFFFAOYSA-N
XLogP1.67
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 51.67
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-(pent-4-en-2-ylcarbamoyl)butanoate
CID 116538291
ethyl 3,3-dimethyl-2-(3-methylbutylcarbamoyl)butanoate
CID 116537631
ethyl 3,3-dimethyl-2-[methyl(pentan-2-yl)carbamoyl]butanoate
CID 116537775
N-[4-(dimethylamino)butan-2-yl]-2,2-dimethylpropanamide
CID 62044781
ethyl 2-[2-[ethyl(propyl)amino]ethylcarbamoyl]-3,3-dimethylbutanoate
CID 104917991
2-amino-N-[4-(dimethylamino)butan-2-yl]-2-ethylbutanamide
CID 79813844
ethyl 3,3-dimethyl-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)butanoate
CID 116537949
ethyl 3,3-dimethyl-2-[(1-methylcyclobutyl)carbamoyl]butanoate
CID 116538310
ethyl 4-(dimethylamino)-2-(ethylamino)butanoate
CID 63028800
ethyl 3,3-dimethyl-2-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]butanoate
CID 116538089
ethyl 2-[ethyl(propan-2-yl)carbamoyl]-3,3-dimethylbutanoate
CID 116537733
ethyl 3,3-dimethyl-2-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]butanoate
CID 116538257

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(dimethylamino)butan-2-ylcarbamoyl]-3,3-dimethylbutanoate?
The IUPAC name of ethyl 2-[4-(dimethylamino)butan-2-ylcarbamoyl]-3,3-dimethylbutanoate (CID 116537897) is ethyl 2-[4-(dimethylamino)butan-2-ylcarbamoyl]-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 2-[4-(dimethylamino)butan-2-ylcarbamoyl]-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 2-[4-(dimethylamino)butan-2-ylcarbamoyl]-3,3-dimethylbutanoate is CCOC(=O)C(C(=O)NC(C)CCN(C)C)C(C)(C)C.
What is the InChIKey of ethyl 2-[4-(dimethylamino)butan-2-ylcarbamoyl]-3,3-dimethylbutanoate?
The InChIKey is ZZMSFDIEKPUJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O3/c1-8-20-14(19)12(15(3,4)5)13(18)16-11(2)9-10-17(6)7/h11-12H,8-10H2,1-7H3,(H,16,18).
What are the key properties of ethyl 2-[4-(dimethylamino)butan-2-ylcarbamoyl]-3,3-dimethylbutanoate?
ethyl 2-[4-(dimethylamino)butan-2-ylcarbamoyl]-3,3-dimethylbutanoate has a molecular weight of 286.42 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(dimethylamino)butan-2-ylcarbamoyl]-3,3-dimethylbutanoate is sourced from PubChem (CID 116537897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).