ethyl 2-[(2,2-dimethyloxan-4-yl)carbamoyl]-3,3-dimethylbutanoate

C16H29NO4 — CID 116538247

IUPACethyl 2-[(2,2-dimethyloxan-4-yl)carbamoyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)NC1CCOC(C)(C)C1)C(C)(C)C
InChIInChI=1S/C16H29NO4/c1-7-20-14(19)12(15(2,3)4)13(18)17-11-8-9-21-16(5,6)10-11/h11-12H,7-10H2,1-6H3,(H,17,18)
InChIKeyCTTYTPCWLRJEBV-UHFFFAOYSA-N
MW299.41 g/mol
LogP2.29
Rot. Bonds4

About ethyl 2-[(2,2-dimethyloxan-4-yl)carbamoyl]-3,3-dimethylbutanoate

ethyl 2-[(2,2-dimethyloxan-4-yl)carbamoyl]-3,3-dimethylbutanoate (PubChem CID 116538247) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is ethyl 2-[(2,2-dimethyloxan-4-yl)carbamoyl]-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 2-[(2,2-dimethyloxan-4-yl)carbamoyl]-3,3-dimethylbutanoate
PubChem CID116538247
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Nameethyl 2-[(2,2-dimethyloxan-4-yl)carbamoyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)NC1CCOC(C)(C)C1)C(C)(C)C
InChIInChI=1S/C16H29NO4/c1-7-20-14(19)12(15(2,3)4)13(18)17-11-8-9-21-16(5,6)10-11/h11-12H,7-10H2,1-6H3,(H,17,18)
InChIKeyCTTYTPCWLRJEBV-UHFFFAOYSA-N
XLogP2.29
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.29
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-(oxolan-3-ylcarbamoyl)butanoate
CID 116538202
(2S)-2-amino-N-(2,2-dimethyloxan-4-yl)-3,3-dimethylbutanamide
CID 83033449
2-(aminomethyl)-N-(2,2-dimethyloxan-4-yl)-3-methylbutanamide
CID 83033230
2-(aminomethyl)-N-(2,2-dimethyloxan-4-yl)-4,4-dimethylpentanamide
CID 107472621
N-(2,2-dimethyloxan-4-yl)butanamide
CID 115563895
2-amino-N-(2,2-dimethyloxan-4-yl)butanediamide
CID 83033094
N-(2,2-dimethyloxan-4-yl)-2-(methylamino)propanamide
CID 83033010
4-amino-5-[(2,2-dimethyloxan-4-yl)amino]-5-oxopentanoic acid
CID 83032758
ethyl 2-[(1,1-dioxothian-3-yl)carbamoyl]-3,3-dimethylbutanoate
CID 116538085
N-(2,2-dimethyloxan-4-yl)-4-(ethylamino)benzamide
CID 83039025
N-(2,2-dimethyloxan-4-yl)-2-(N'-hydroxycarbamimidoyl)-2-methylbutanamide
CID 83028690
2-amino-N-(2,2-diethyloxan-4-yl)-3,3-dimethylbutanamide
CID 112555896

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,2-dimethyloxan-4-yl)carbamoyl]-3,3-dimethylbutanoate?
The IUPAC name of ethyl 2-[(2,2-dimethyloxan-4-yl)carbamoyl]-3,3-dimethylbutanoate (CID 116538247) is ethyl 2-[(2,2-dimethyloxan-4-yl)carbamoyl]-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 2-[(2,2-dimethyloxan-4-yl)carbamoyl]-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 2-[(2,2-dimethyloxan-4-yl)carbamoyl]-3,3-dimethylbutanoate is CCOC(=O)C(C(=O)NC1CCOC(C)(C)C1)C(C)(C)C.
What is the InChIKey of ethyl 2-[(2,2-dimethyloxan-4-yl)carbamoyl]-3,3-dimethylbutanoate?
The InChIKey is CTTYTPCWLRJEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4/c1-7-20-14(19)12(15(2,3)4)13(18)17-11-8-9-21-16(5,6)10-11/h11-12H,7-10H2,1-6H3,(H,17,18).
What are the key properties of ethyl 2-[(2,2-dimethyloxan-4-yl)carbamoyl]-3,3-dimethylbutanoate?
ethyl 2-[(2,2-dimethyloxan-4-yl)carbamoyl]-3,3-dimethylbutanoate has a molecular weight of 299.41 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,2-dimethyloxan-4-yl)carbamoyl]-3,3-dimethylbutanoate is sourced from PubChem (CID 116538247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).