2-[(2R,5S)-5-methoxycarbonyl-1-(3-methoxy-3-oxopropanoyl)pyrrolidin-2-yl]acetic acid

C12H17NO7 — CID 162681176

IUPAC2-[(2R,5S)-5-methoxycarbonyl-1-(3-methoxy-3-oxopropanoyl)pyrrolidin-2-yl]acetic acid
SMILESCOC(=O)CC(=O)N1[C@@H](CC(=O)O)CC[C@H]1C(=O)OC
InChIInChI=1S/C12H17NO7/c1-19-11(17)6-9(14)13-7(5-10(15)16)3-4-8(13)12(18)20-2/h7-8H,3-6H2,1-2H3,(H,15,16)/t7-,8+/m1/s1
InChIKeyUWNHFIWDWXPIAY-SFYZADRCSA-N
MW287.27 g/mol
LogP-0.44
Rot. Bonds5

About 2-[(2R,5S)-5-methoxycarbonyl-1-(3-methoxy-3-oxopropanoyl)pyrrolidin-2-yl]acetic acid

2-[(2R,5S)-5-methoxycarbonyl-1-(3-methoxy-3-oxopropanoyl)pyrrolidin-2-yl]acetic acid (PubChem CID 162681176) has the molecular formula C12H17NO7 and a molecular weight of 287.27 g/mol. Its IUPAC name is 2-[(2R,5S)-5-methoxycarbonyl-1-(3-methoxy-3-oxopropanoyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,5S)-5-methoxycarbonyl-1-(3-methoxy-3-oxopropanoyl)pyrrolidin-2-yl]acetic acid
PubChem CID162681176
Molecular FormulaC12H17NO7
Molecular Weight287.27 g/mol
Exact Mass287.10
IUPAC Name2-[(2R,5S)-5-methoxycarbonyl-1-(3-methoxy-3-oxopropanoyl)pyrrolidin-2-yl]acetic acid
SMILESCOC(=O)CC(=O)N1[C@@H](CC(=O)O)CC[C@H]1C(=O)OC
InChIInChI=1S/C12H17NO7/c1-19-11(17)6-9(14)13-7(5-10(15)16)3-4-8(13)12(18)20-2/h7-8H,3-6H2,1-2H3,(H,15,16)/t7-,8+/m1/s1
InChIKeyUWNHFIWDWXPIAY-SFYZADRCSA-N
XLogP-0.44
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S)-5-methoxycarbonyl-1-(3-methoxy-3-oxopropanoyl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2R,5S)-5-methoxycarbonyl-1-(3-methoxy-3-oxopropanoyl)pyrrolidin-2-yl]acetic acid (CID 162681176) is 2-[(2R,5S)-5-methoxycarbonyl-1-(3-methoxy-3-oxopropanoyl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,5S)-5-methoxycarbonyl-1-(3-methoxy-3-oxopropanoyl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,5S)-5-methoxycarbonyl-1-(3-methoxy-3-oxopropanoyl)pyrrolidin-2-yl]acetic acid is COC(=O)CC(=O)N1[C@@H](CC(=O)O)CC[C@H]1C(=O)OC.
What is the InChIKey of 2-[(2R,5S)-5-methoxycarbonyl-1-(3-methoxy-3-oxopropanoyl)pyrrolidin-2-yl]acetic acid?
The InChIKey is UWNHFIWDWXPIAY-SFYZADRCSA-N. The full InChI is InChI=1S/C12H17NO7/c1-19-11(17)6-9(14)13-7(5-10(15)16)3-4-8(13)12(18)20-2/h7-8H,3-6H2,1-2H3,(H,15,16)/t7-,8+/m1/s1.
What are the key properties of 2-[(2R,5S)-5-methoxycarbonyl-1-(3-methoxy-3-oxopropanoyl)pyrrolidin-2-yl]acetic acid?
2-[(2R,5S)-5-methoxycarbonyl-1-(3-methoxy-3-oxopropanoyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 287.27 g/mol, XLogP of -0.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5S)-5-methoxycarbonyl-1-(3-methoxy-3-oxopropanoyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 162681176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).