ethyl 3,3-dimethyl-2-[methyl(pentan-2-yl)carbamoyl]butanoate

C15H29NO3 — CID 116537775

IUPACethyl 3,3-dimethyl-2-[methyl(pentan-2-yl)carbamoyl]butanoate
SMILESCCCC(C)N(C)C(=O)C(C(=O)OCC)C(C)(C)C
InChIInChI=1S/C15H29NO3/c1-8-10-11(3)16(7)13(17)12(15(4,5)6)14(18)19-9-2/h11-12H,8-10H2,1-7H3
InChIKeyOXLQEGOILBTTNW-UHFFFAOYSA-N
MW271.40 g/mol
LogP2.86
Rot. Bonds6

About ethyl 3,3-dimethyl-2-[methyl(pentan-2-yl)carbamoyl]butanoate

ethyl 3,3-dimethyl-2-[methyl(pentan-2-yl)carbamoyl]butanoate (PubChem CID 116537775) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-[methyl(pentan-2-yl)carbamoyl]butanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2-[methyl(pentan-2-yl)carbamoyl]butanoate
PubChem CID116537775
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Nameethyl 3,3-dimethyl-2-[methyl(pentan-2-yl)carbamoyl]butanoate
SMILESCCCC(C)N(C)C(=O)C(C(=O)OCC)C(C)(C)C
InChIInChI=1S/C15H29NO3/c1-8-10-11(3)16(7)13(17)12(15(4,5)6)14(18)19-9-2/h11-12H,8-10H2,1-7H3
InChIKeyOXLQEGOILBTTNW-UHFFFAOYSA-N
XLogP2.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3,3-dimethyl-2-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]butanoate
CID 116538257
ethyl 2-[ethyl(propan-2-yl)carbamoyl]-3,3-dimethylbutanoate
CID 116537733
(2S)-2-amino-N,3-dimethyl-N-pentan-2-ylbutanamide
CID 61154897
ethyl 2-[2-cyanopropyl(methyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537915
(2S)-2-amino-N,3-dimethyl-N-pentan-2-ylpentanamide
CID 61173173
ethyl 2-[3-hydroxypropyl(propan-2-yl)carbamoyl]-3,3-dimethylbutanoate
CID 116537917
ethyl 2-[4-(dimethylamino)butan-2-ylcarbamoyl]-3,3-dimethylbutanoate
CID 116537897
tert-butyl N-methyl-N-[(2S)-pentan-2-yl]carbamate
CID 141142694
ethyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139554815
ethyl 3,3-dimethyl-2-(3-methylbutylcarbamoyl)butanoate
CID 116537631
ethyl 3,3-dimethyl-2-[methyl-(2-methylcyclohexyl)carbamoyl]butanoate
CID 116537931
ethyl 2-[cyclohexyl(ethyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537665

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-2-[methyl(pentan-2-yl)carbamoyl]butanoate?
The IUPAC name of ethyl 3,3-dimethyl-2-[methyl(pentan-2-yl)carbamoyl]butanoate (CID 116537775) is ethyl 3,3-dimethyl-2-[methyl(pentan-2-yl)carbamoyl]butanoate.
What is the SMILES notation for ethyl 3,3-dimethyl-2-[methyl(pentan-2-yl)carbamoyl]butanoate?
The canonical SMILES for ethyl 3,3-dimethyl-2-[methyl(pentan-2-yl)carbamoyl]butanoate is CCCC(C)N(C)C(=O)C(C(=O)OCC)C(C)(C)C.
What is the InChIKey of ethyl 3,3-dimethyl-2-[methyl(pentan-2-yl)carbamoyl]butanoate?
The InChIKey is OXLQEGOILBTTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3/c1-8-10-11(3)16(7)13(17)12(15(4,5)6)14(18)19-9-2/h11-12H,8-10H2,1-7H3.
What are the key properties of ethyl 3,3-dimethyl-2-[methyl(pentan-2-yl)carbamoyl]butanoate?
ethyl 3,3-dimethyl-2-[methyl(pentan-2-yl)carbamoyl]butanoate has a molecular weight of 271.40 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-2-[methyl(pentan-2-yl)carbamoyl]butanoate is sourced from PubChem (CID 116537775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).