3,3-dimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;formic acid

C14H27NO3 — CID 171088027

IUPAC3,3-dimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;formic acid
SMILESC[C@@H]1CN(C(=O)CC(C)(C)C)CC1(C)C.O=CO
InChIInChI=1S/C13H25NO.CH2O2/c1-10-8-14(9-13(10,5)6)11(15)7-12(2,3)4;2-1-3/h10H,7-9H2,1-6H3;1H,(H,2,3)/t10-;/m1./s1
InChIKeyJXGBTFAEMFSXKI-HNCPQSOCSA-N
MW257.37 g/mol
LogP2.63
Rot. Bonds1

About 3,3-dimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;formic acid

3,3-dimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;formic acid (PubChem CID 171088027) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is 3,3-dimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;formic acid.

Molecular Properties

Compound Name3,3-dimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;formic acid
PubChem CID171088027
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name3,3-dimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;formic acid
SMILESC[C@@H]1CN(C(=O)CC(C)(C)C)CC1(C)C.O=CO
InChIInChI=1S/C13H25NO.CH2O2/c1-10-8-14(9-13(10,5)6)11(15)7-12(2,3)4;2-1-3/h10H,7-9H2,1-6H3;1H,(H,2,3)/t10-;/m1./s1
InChIKeyJXGBTFAEMFSXKI-HNCPQSOCSA-N
XLogP2.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3-Dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;formic acid;2,2,2-trifluoroacetamide
CID 170632494
1-[(1S)-1-hydroxyethyl]-3,4,4-trimethylpyrrolidin-2-one
CID 67974930
1-Tert-butylpyrrolidin-2-one;formic acid
CID 159856133
Formic acid;2-methyl-1-pyrrolidin-1-ylpropan-1-one
CID 162751142
3,3-Dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;formic acid
CID 166459642
1-(6,6-Dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-1-one;formic acid
CID 167481930
Formic acid;propane;1-pyrrolidin-1-ylpropan-1-one
CID 168982322
Ethane;formic acid;1-pyrrolidin-1-ylpropan-1-one
CID 169177314
Azane;3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;formic acid
CID 170631614
3,3-Dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;methyl formate
CID 170632062
1-(6,6-Dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-1-one;formic acid;methane
CID 170632402
1,3-Dimethylpyrrolidin-2-one;formic acid
CID 177762278

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;formic acid?
The IUPAC name of 3,3-dimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;formic acid (CID 171088027) is 3,3-dimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;formic acid.
What is the SMILES notation for 3,3-dimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;formic acid?
The canonical SMILES for 3,3-dimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;formic acid is C[C@@H]1CN(C(=O)CC(C)(C)C)CC1(C)C.O=CO.
What is the InChIKey of 3,3-dimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;formic acid?
The InChIKey is JXGBTFAEMFSXKI-HNCPQSOCSA-N. The full InChI is InChI=1S/C13H25NO.CH2O2/c1-10-8-14(9-13(10,5)6)11(15)7-12(2,3)4;2-1-3/h10H,7-9H2,1-6H3;1H,(H,2,3)/t10-;/m1./s1.
What are the key properties of 3,3-dimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;formic acid?
3,3-dimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;formic acid has a molecular weight of 257.37 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;formic acid is sourced from PubChem (CID 171088027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).