3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;methyl formate

C15H29NO3 — CID 170632062

IUPAC3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;methyl formate
SMILESCC1CN(C(=O)CC(C)(C)C)CC1(C)C.COC=O
InChIInChI=1S/C13H25NO.C2H4O2/c1-10-8-14(9-13(10,5)6)11(15)7-12(2,3)4;1-4-2-3/h10H,7-9H2,1-6H3;2H,1H3
InChIKeyUOHQELOWWFNBIX-UHFFFAOYSA-N
MW271.40 g/mol
LogP2.72
Rot. Bonds2

About 3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;methyl formate

3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;methyl formate (PubChem CID 170632062) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is 3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;methyl formate.

Molecular Properties

Compound Name3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;methyl formate
PubChem CID170632062
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Name3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;methyl formate
SMILESCC1CN(C(=O)CC(C)(C)C)CC1(C)C.COC=O
InChIInChI=1S/C13H25NO.C2H4O2/c1-10-8-14(9-13(10,5)6)11(15)7-12(2,3)4;1-4-2-3/h10H,7-9H2,1-6H3;2H,1H3
InChIKeyUOHQELOWWFNBIX-UHFFFAOYSA-N
XLogP2.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;methyl formate?
The IUPAC name of 3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;methyl formate (CID 170632062) is 3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;methyl formate.
What is the SMILES notation for 3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;methyl formate?
The canonical SMILES for 3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;methyl formate is CC1CN(C(=O)CC(C)(C)C)CC1(C)C.COC=O.
What is the InChIKey of 3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;methyl formate?
The InChIKey is UOHQELOWWFNBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO.C2H4O2/c1-10-8-14(9-13(10,5)6)11(15)7-12(2,3)4;1-4-2-3/h10H,7-9H2,1-6H3;2H,1H3.
What are the key properties of 3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;methyl formate?
3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;methyl formate has a molecular weight of 271.40 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;methyl formate is sourced from PubChem (CID 170632062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).