4-methoxy-1-[(4S)-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]butan-1-one;2-methylpropane

C18H35NO4 — CID 158158845

IUPAC4-methoxy-1-[(4S)-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]butan-1-one;2-methylpropane
SMILESCC(C)C.COCCCC(=O)C1C[C@@H](CC(=O)CCOC)CN1
InChIInChI=1S/C14H25NO4.C4H10/c1-18-6-3-4-14(17)13-9-11(10-15-13)8-12(16)5-7-19-2;1-4(2)3/h11,13,15H,3-10H2,1-2H3;4H,1-3H3/t11-,13?;/m1./s1
InChIKeyFWADQJCJTOKNCR-ZRMPQGGQSA-N
MW329.48 g/mol
LogP2.62
Rot. Bonds10

About 4-methoxy-1-[(4S)-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]butan-1-one;2-methylpropane

4-methoxy-1-[(4S)-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]butan-1-one;2-methylpropane (PubChem CID 158158845) has the molecular formula C18H35NO4 and a molecular weight of 329.48 g/mol. Its IUPAC name is 4-methoxy-1-[(4S)-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]butan-1-one;2-methylpropane.

Molecular Properties

Compound Name4-methoxy-1-[(4S)-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]butan-1-one;2-methylpropane
PubChem CID158158845
Molecular FormulaC18H35NO4
Molecular Weight329.48 g/mol
Exact Mass329.26
IUPAC Name4-methoxy-1-[(4S)-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]butan-1-one;2-methylpropane
SMILESCC(C)C.COCCCC(=O)C1C[C@@H](CC(=O)CCOC)CN1
InChIInChI=1S/C14H25NO4.C4H10/c1-18-6-3-4-14(17)13-9-11(10-15-13)8-12(16)5-7-19-2;1-4(2)3/h11,13,15H,3-10H2,1-2H3;4H,1-3H3/t11-,13?;/m1./s1
InChIKeyFWADQJCJTOKNCR-ZRMPQGGQSA-N
XLogP2.62
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-[(4S)-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]butan-1-one;2-methylpropane?
The IUPAC name of 4-methoxy-1-[(4S)-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]butan-1-one;2-methylpropane (CID 158158845) is 4-methoxy-1-[(4S)-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]butan-1-one;2-methylpropane.
What is the SMILES notation for 4-methoxy-1-[(4S)-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]butan-1-one;2-methylpropane?
The canonical SMILES for 4-methoxy-1-[(4S)-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]butan-1-one;2-methylpropane is CC(C)C.COCCCC(=O)C1C[C@@H](CC(=O)CCOC)CN1.
What is the InChIKey of 4-methoxy-1-[(4S)-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]butan-1-one;2-methylpropane?
The InChIKey is FWADQJCJTOKNCR-ZRMPQGGQSA-N. The full InChI is InChI=1S/C14H25NO4.C4H10/c1-18-6-3-4-14(17)13-9-11(10-15-13)8-12(16)5-7-19-2;1-4(2)3/h11,13,15H,3-10H2,1-2H3;4H,1-3H3/t11-,13?;/m1./s1.
What are the key properties of 4-methoxy-1-[(4S)-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]butan-1-one;2-methylpropane?
4-methoxy-1-[(4S)-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]butan-1-one;2-methylpropane has a molecular weight of 329.48 g/mol, XLogP of 2.62, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-[(4S)-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]butan-1-one;2-methylpropane is sourced from PubChem (CID 158158845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).