formic acid;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one

C16H31NO4 — CID 167521683

IUPACformic acid;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one
SMILESCC1CN(C(=O)C[C@@H](C)OC(C)(C)C)CC1(C)C.O=CO
InChIInChI=1S/C15H29NO2.CH2O2/c1-11-9-16(10-15(11,6)7)13(17)8-12(2)18-14(3,4)5;2-1-3/h11-12H,8-10H2,1-7H3;1H,(H,2,3)/t11?,12-;/m1./s1
InChIKeyPWLUSKNGIDDHAV-ALGPSANZSA-N
MW301.43 g/mol
LogP2.79
Rot. Bonds3

About formic acid;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one

formic acid;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one (PubChem CID 167521683) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is formic acid;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one.

Molecular Properties

Compound Nameformic acid;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one
PubChem CID167521683
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Nameformic acid;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one
SMILESCC1CN(C(=O)C[C@@H](C)OC(C)(C)C)CC1(C)C.O=CO
InChIInChI=1S/C15H29NO2.CH2O2/c1-11-9-16(10-15(11,6)7)13(17)8-12(2)18-14(3,4)5;2-1-3/h11-12H,8-10H2,1-7H3;1H,(H,2,3)/t11?,12-;/m1./s1
InChIKeyPWLUSKNGIDDHAV-ALGPSANZSA-N
XLogP2.79
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
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 formic acid;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one?
The IUPAC name of formic acid;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one (CID 167521683) is formic acid;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one.
What is the SMILES notation for formic acid;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one?
The canonical SMILES for formic acid;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one is CC1CN(C(=O)C[C@@H](C)OC(C)(C)C)CC1(C)C.O=CO.
What is the InChIKey of formic acid;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one?
The InChIKey is PWLUSKNGIDDHAV-ALGPSANZSA-N. The full InChI is InChI=1S/C15H29NO2.CH2O2/c1-11-9-16(10-15(11,6)7)13(17)8-12(2)18-14(3,4)5;2-1-3/h11-12H,8-10H2,1-7H3;1H,(H,2,3)/t11?,12-;/m1./s1.
What are the key properties of formic acid;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one?
formic acid;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one has a molecular weight of 301.43 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one is sourced from PubChem (CID 167521683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).