1-[(4S)-4-(4-hydroxy-2-oxobutyl)pyrrolidin-2-yl]-4-methoxybutan-1-one;2-methylpropane

C17H33NO4 — CID 161426937

IUPAC1-[(4S)-4-(4-hydroxy-2-oxobutyl)pyrrolidin-2-yl]-4-methoxybutan-1-one;2-methylpropane
SMILESCC(C)C.COCCCC(=O)C1C[C@@H](CC(=O)CCO)CN1
InChIInChI=1S/C13H23NO4.C4H10/c1-18-6-2-3-13(17)12-8-10(9-14-12)7-11(16)4-5-15;1-4(2)3/h10,12,14-15H,2-9H2,1H3;4H,1-3H3/t10-,12?;/m1./s1
InChIKeyVXMFJCLQGPSUMR-CUVFJIIPSA-N
MW315.45 g/mol
LogP1.96
Rot. Bonds9

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

1-[(4S)-4-(4-hydroxy-2-oxobutyl)pyrrolidin-2-yl]-4-methoxybutan-1-one;2-methylpropane (PubChem CID 161426937) has the molecular formula C17H33NO4 and a molecular weight of 315.45 g/mol. Its IUPAC name is 1-[(4S)-4-(4-hydroxy-2-oxobutyl)pyrrolidin-2-yl]-4-methoxybutan-1-one;2-methylpropane.

Molecular Properties

Compound Name1-[(4S)-4-(4-hydroxy-2-oxobutyl)pyrrolidin-2-yl]-4-methoxybutan-1-one;2-methylpropane
PubChem CID161426937
Molecular FormulaC17H33NO4
Molecular Weight315.45 g/mol
Exact Mass315.24
IUPAC Name1-[(4S)-4-(4-hydroxy-2-oxobutyl)pyrrolidin-2-yl]-4-methoxybutan-1-one;2-methylpropane
SMILESCC(C)C.COCCCC(=O)C1C[C@@H](CC(=O)CCO)CN1
InChIInChI=1S/C13H23NO4.C4H10/c1-18-6-2-3-13(17)12-8-10(9-14-12)7-11(16)4-5-15;1-4(2)3/h10,12,14-15H,2-9H2,1H3;4H,1-3H3/t10-,12?;/m1./s1
InChIKeyVXMFJCLQGPSUMR-CUVFJIIPSA-N
XLogP1.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.45
LogP ≤ 51.96
H-Bond Donors ≤ 52
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 1-[(4S)-4-(4-hydroxy-2-oxobutyl)pyrrolidin-2-yl]-4-methoxybutan-1-one;2-methylpropane?
The IUPAC name of 1-[(4S)-4-(4-hydroxy-2-oxobutyl)pyrrolidin-2-yl]-4-methoxybutan-1-one;2-methylpropane (CID 161426937) is 1-[(4S)-4-(4-hydroxy-2-oxobutyl)pyrrolidin-2-yl]-4-methoxybutan-1-one;2-methylpropane.
What is the SMILES notation for 1-[(4S)-4-(4-hydroxy-2-oxobutyl)pyrrolidin-2-yl]-4-methoxybutan-1-one;2-methylpropane?
The canonical SMILES for 1-[(4S)-4-(4-hydroxy-2-oxobutyl)pyrrolidin-2-yl]-4-methoxybutan-1-one;2-methylpropane is CC(C)C.COCCCC(=O)C1C[C@@H](CC(=O)CCO)CN1.
What is the InChIKey of 1-[(4S)-4-(4-hydroxy-2-oxobutyl)pyrrolidin-2-yl]-4-methoxybutan-1-one;2-methylpropane?
The InChIKey is VXMFJCLQGPSUMR-CUVFJIIPSA-N. The full InChI is InChI=1S/C13H23NO4.C4H10/c1-18-6-2-3-13(17)12-8-10(9-14-12)7-11(16)4-5-15;1-4(2)3/h10,12,14-15H,2-9H2,1H3;4H,1-3H3/t10-,12?;/m1./s1.
What are the key properties of 1-[(4S)-4-(4-hydroxy-2-oxobutyl)pyrrolidin-2-yl]-4-methoxybutan-1-one;2-methylpropane?
1-[(4S)-4-(4-hydroxy-2-oxobutyl)pyrrolidin-2-yl]-4-methoxybutan-1-one;2-methylpropane has a molecular weight of 315.45 g/mol, XLogP of 1.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-(4-hydroxy-2-oxobutyl)pyrrolidin-2-yl]-4-methoxybutan-1-one;2-methylpropane is sourced from PubChem (CID 161426937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).