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

C17H33NO4 — CID 160898145

IUPAC4-hydroxy-1-[(4S)-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]butan-1-one;2-methylpropane
SMILESCC(C)C.COCCC(=O)C[C@H]1CNC(C(=O)CCCO)C1
InChIInChI=1S/C13H23NO4.C4H10/c1-18-6-4-11(16)7-10-8-12(14-9-10)13(17)3-2-5-15;1-4(2)3/h10,12,14-15H,2-9H2,1H3;4H,1-3H3/t10-,12?;/m1./s1
InChIKeySPDMJFQUIBAWIT-CUVFJIIPSA-N
MW315.45 g/mol
LogP1.96
Rot. Bonds9

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

4-hydroxy-1-[(4S)-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]butan-1-one;2-methylpropane (PubChem CID 160898145) has the molecular formula C17H33NO4 and a molecular weight of 315.45 g/mol. Its IUPAC name is 4-hydroxy-1-[(4S)-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]butan-1-one;2-methylpropane.

Molecular Properties

Compound Name4-hydroxy-1-[(4S)-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]butan-1-one;2-methylpropane
PubChem CID160898145
Molecular FormulaC17H33NO4
Molecular Weight315.45 g/mol
Exact Mass315.24
IUPAC Name4-hydroxy-1-[(4S)-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]butan-1-one;2-methylpropane
SMILESCC(C)C.COCCC(=O)C[C@H]1CNC(C(=O)CCCO)C1
InChIInChI=1S/C13H23NO4.C4H10/c1-18-6-4-11(16)7-10-8-12(14-9-10)13(17)3-2-5-15;1-4(2)3/h10,12,14-15H,2-9H2,1H3;4H,1-3H3/t10-,12?;/m1./s1
InChIKeySPDMJFQUIBAWIT-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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[(4S)-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]butan-1-one;2-methylpropane?
The IUPAC name of 4-hydroxy-1-[(4S)-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]butan-1-one;2-methylpropane (CID 160898145) is 4-hydroxy-1-[(4S)-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]butan-1-one;2-methylpropane.
What is the SMILES notation for 4-hydroxy-1-[(4S)-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]butan-1-one;2-methylpropane?
The canonical SMILES for 4-hydroxy-1-[(4S)-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]butan-1-one;2-methylpropane is CC(C)C.COCCC(=O)C[C@H]1CNC(C(=O)CCCO)C1.
What is the InChIKey of 4-hydroxy-1-[(4S)-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]butan-1-one;2-methylpropane?
The InChIKey is SPDMJFQUIBAWIT-CUVFJIIPSA-N. The full InChI is InChI=1S/C13H23NO4.C4H10/c1-18-6-4-11(16)7-10-8-12(14-9-10)13(17)3-2-5-15;1-4(2)3/h10,12,14-15H,2-9H2,1H3;4H,1-3H3/t10-,12?;/m1./s1.
What are the key properties of 4-hydroxy-1-[(4S)-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]butan-1-one;2-methylpropane?
4-hydroxy-1-[(4S)-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]butan-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 4-hydroxy-1-[(4S)-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]butan-1-one;2-methylpropane is sourced from PubChem (CID 160898145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).