3-hydroxy-4-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)butanoic acid

C10H15NO6 — CID 168692793

IUPAC3-hydroxy-4-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)butanoic acid
SMILESCOC(=O)C1CC(=O)N(CC(O)CC(=O)O)C1
InChIInChI=1S/C10H15NO6/c1-17-10(16)6-2-8(13)11(4-6)5-7(12)3-9(14)15/h6-7,12H,2-5H2,1H3,(H,14,15)
InChIKeyPBXHUCVFTORCDN-UHFFFAOYSA-N
MW245.23 g/mol
LogP-1.16
Rot. Bonds5

About 3-hydroxy-4-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)butanoic acid

3-hydroxy-4-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)butanoic acid (PubChem CID 168692793) has the molecular formula C10H15NO6 and a molecular weight of 245.23 g/mol. Its IUPAC name is 3-hydroxy-4-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)butanoic acid
PubChem CID168692793
Molecular FormulaC10H15NO6
Molecular Weight245.23 g/mol
Exact Mass245.09
IUPAC Name3-hydroxy-4-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)butanoic acid
SMILESCOC(=O)C1CC(=O)N(CC(O)CC(=O)O)C1
InChIInChI=1S/C10H15NO6/c1-17-10(16)6-2-8(13)11(4-6)5-7(12)3-9(14)15/h6-7,12H,2-5H2,1H3,(H,14,15)
InChIKeyPBXHUCVFTORCDN-UHFFFAOYSA-N
XLogP-1.16
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 5-1.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3S)-1-ethyl-5-oxopyrrolidine-3-carboxylate
CID 42579819
7-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)heptanoic acid
CID 168694097
4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-hydroxybutanoic acid
CID 168658977
3-hydroxy-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]butanoic acid
CID 168669448
methyl 1-(2-methylprop-2-enyl)-5-oxopyrrolidine-3-carboxylate
CID 168693022
methyl (3R)-1-butyl-5-oxopyrrolidine-3-carboxylate
CID 94069422
1-(2,2-dimethoxyethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 82675148
methyl 1-(3-hydroxy-2,2-dimethylpropyl)-5-oxopyrrolidine-3-carboxylate
CID 168692968
methyl 5-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-3-carboxylate
CID 168694070
methyl 1-(6-aminohexyl)-5-oxopyrrolidine-3-carboxylate
CID 168694101
3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-3-phenylpropanoic acid
CID 168692745
methyl 1-[2-[3-ethyl-5-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethyl]cyclohexyl]ethyl]-5-oxopyrrolidine-3-carboxylate
CID 139513691

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)butanoic acid?
The IUPAC name of 3-hydroxy-4-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)butanoic acid (CID 168692793) is 3-hydroxy-4-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)butanoic acid.
What is the SMILES notation for 3-hydroxy-4-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)butanoic acid?
The canonical SMILES for 3-hydroxy-4-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)butanoic acid is COC(=O)C1CC(=O)N(CC(O)CC(=O)O)C1.
What is the InChIKey of 3-hydroxy-4-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)butanoic acid?
The InChIKey is PBXHUCVFTORCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO6/c1-17-10(16)6-2-8(13)11(4-6)5-7(12)3-9(14)15/h6-7,12H,2-5H2,1H3,(H,14,15).
What are the key properties of 3-hydroxy-4-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)butanoic acid?
3-hydroxy-4-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)butanoic acid has a molecular weight of 245.23 g/mol, XLogP of -1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)butanoic acid is sourced from PubChem (CID 168692793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).