4-[(3S,4R)-3-acetyl-4-(methylamino)pyrrolidin-1-yl]-4-oxobutanoic acid

C11H18N2O4 — CID 90145928

IUPAC4-[(3S,4R)-3-acetyl-4-(methylamino)pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESCN[C@H]1CN(C(=O)CCC(=O)O)C[C@@H]1C(C)=O
InChIInChI=1S/C11H18N2O4/c1-7(14)8-5-13(6-9(8)12-2)10(15)3-4-11(16)17/h8-9,12H,3-6H2,1-2H3,(H,16,17)/t8-,9+/m1/s1
InChIKeyRVAHKFBWZBOYNS-BDAKNGLRSA-N
MW242.27 g/mol
LogP-0.51
Rot. Bonds5

About 4-[(3S,4R)-3-acetyl-4-(methylamino)pyrrolidin-1-yl]-4-oxobutanoic acid

4-[(3S,4R)-3-acetyl-4-(methylamino)pyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 90145928) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is 4-[(3S,4R)-3-acetyl-4-(methylamino)pyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3S,4R)-3-acetyl-4-(methylamino)pyrrolidin-1-yl]-4-oxobutanoic acid
PubChem CID90145928
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Name4-[(3S,4R)-3-acetyl-4-(methylamino)pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESCN[C@H]1CN(C(=O)CCC(=O)O)C[C@@H]1C(C)=O
InChIInChI=1S/C11H18N2O4/c1-7(14)8-5-13(6-9(8)12-2)10(15)3-4-11(16)17/h8-9,12H,3-6H2,1-2H3,(H,16,17)/t8-,9+/m1/s1
InChIKeyRVAHKFBWZBOYNS-BDAKNGLRSA-N
XLogP-0.51
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-3-acetyl-4-(methylamino)pyrrolidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(3S,4R)-3-acetyl-4-(methylamino)pyrrolidin-1-yl]-4-oxobutanoic acid (CID 90145928) is 4-[(3S,4R)-3-acetyl-4-(methylamino)pyrrolidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3S,4R)-3-acetyl-4-(methylamino)pyrrolidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3S,4R)-3-acetyl-4-(methylamino)pyrrolidin-1-yl]-4-oxobutanoic acid is CN[C@H]1CN(C(=O)CCC(=O)O)C[C@@H]1C(C)=O.
What is the InChIKey of 4-[(3S,4R)-3-acetyl-4-(methylamino)pyrrolidin-1-yl]-4-oxobutanoic acid?
The InChIKey is RVAHKFBWZBOYNS-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-7(14)8-5-13(6-9(8)12-2)10(15)3-4-11(16)17/h8-9,12H,3-6H2,1-2H3,(H,16,17)/t8-,9+/m1/s1.
What are the key properties of 4-[(3S,4R)-3-acetyl-4-(methylamino)pyrrolidin-1-yl]-4-oxobutanoic acid?
4-[(3S,4R)-3-acetyl-4-(methylamino)pyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 242.27 g/mol, XLogP of -0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-3-acetyl-4-(methylamino)pyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 90145928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).