[2,5-bis(carboxymethyl)-2-[2-(2,6-dioxomorpholin-4-yl)ethyl]-5-(2-ethoxy-2-oxoethyl)pyrrolidin-1-ium-1-ylidene]azanide

C18H25N3O9 — CID 54024072

IUPAC[2,5-bis(carboxymethyl)-2-[2-(2,6-dioxomorpholin-4-yl)ethyl]-5-(2-ethoxy-2-oxoethyl)pyrrolidin-1-ium-1-ylidene]azanide
SMILESCCOC(=O)CC1(CC(=O)O)CCC(CCN2CC(=O)OC(=O)C2)(CC(=O)O)[N+]1=[N-]
InChIInChI=1S/C18H25N3O9/c1-2-29-14(26)9-18(8-13(24)25)4-3-17(21(18)19,7-12(22)23)5-6-20-10-15(27)30-16(28)11-20/h2-11H2,1H3,(H,22,23)(H,24,25)
InChIKeyLAXZJGPOKPERRB-UHFFFAOYSA-N
MW427.41 g/mol
LogP-0.03
Rot. Bonds10

About [2,5-bis(carboxymethyl)-2-[2-(2,6-dioxomorpholin-4-yl)ethyl]-5-(2-ethoxy-2-oxoethyl)pyrrolidin-1-ium-1-ylidene]azanide

[2,5-bis(carboxymethyl)-2-[2-(2,6-dioxomorpholin-4-yl)ethyl]-5-(2-ethoxy-2-oxoethyl)pyrrolidin-1-ium-1-ylidene]azanide (PubChem CID 54024072) has the molecular formula C18H25N3O9 and a molecular weight of 427.41 g/mol. Its IUPAC name is [2,5-bis(carboxymethyl)-2-[2-(2,6-dioxomorpholin-4-yl)ethyl]-5-(2-ethoxy-2-oxoethyl)pyrrolidin-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[2,5-bis(carboxymethyl)-2-[2-(2,6-dioxomorpholin-4-yl)ethyl]-5-(2-ethoxy-2-oxoethyl)pyrrolidin-1-ium-1-ylidene]azanide
PubChem CID54024072
Molecular FormulaC18H25N3O9
Molecular Weight427.41 g/mol
Exact Mass427.16
IUPAC Name[2,5-bis(carboxymethyl)-2-[2-(2,6-dioxomorpholin-4-yl)ethyl]-5-(2-ethoxy-2-oxoethyl)pyrrolidin-1-ium-1-ylidene]azanide
SMILESCCOC(=O)CC1(CC(=O)O)CCC(CCN2CC(=O)OC(=O)C2)(CC(=O)O)[N+]1=[N-]
InChIInChI=1S/C18H25N3O9/c1-2-29-14(26)9-18(8-13(24)25)4-3-17(21(18)19,7-12(22)23)5-6-20-10-15(27)30-16(28)11-20/h2-11H2,1H3,(H,22,23)(H,24,25)
InChIKeyLAXZJGPOKPERRB-UHFFFAOYSA-N
XLogP-0.03
TPSA172.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 54255853
ethyl 2-[4-(hydroxyamino)-3-methyl-5-oxo-1H-pyrazol-4-yl]acetate
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ethyl (2S)-2-(2,5-dioxo-1,3-oxazolidin-3-yl)pentanoate
CID 143515879
2-[(1S)-1-ethoxycarbonyl-2-oxocyclopentyl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of [2,5-bis(carboxymethyl)-2-[2-(2,6-dioxomorpholin-4-yl)ethyl]-5-(2-ethoxy-2-oxoethyl)pyrrolidin-1-ium-1-ylidene]azanide?
The IUPAC name of [2,5-bis(carboxymethyl)-2-[2-(2,6-dioxomorpholin-4-yl)ethyl]-5-(2-ethoxy-2-oxoethyl)pyrrolidin-1-ium-1-ylidene]azanide (CID 54024072) is [2,5-bis(carboxymethyl)-2-[2-(2,6-dioxomorpholin-4-yl)ethyl]-5-(2-ethoxy-2-oxoethyl)pyrrolidin-1-ium-1-ylidene]azanide.
What is the SMILES notation for [2,5-bis(carboxymethyl)-2-[2-(2,6-dioxomorpholin-4-yl)ethyl]-5-(2-ethoxy-2-oxoethyl)pyrrolidin-1-ium-1-ylidene]azanide?
The canonical SMILES for [2,5-bis(carboxymethyl)-2-[2-(2,6-dioxomorpholin-4-yl)ethyl]-5-(2-ethoxy-2-oxoethyl)pyrrolidin-1-ium-1-ylidene]azanide is CCOC(=O)CC1(CC(=O)O)CCC(CCN2CC(=O)OC(=O)C2)(CC(=O)O)[N+]1=[N-].
What is the InChIKey of [2,5-bis(carboxymethyl)-2-[2-(2,6-dioxomorpholin-4-yl)ethyl]-5-(2-ethoxy-2-oxoethyl)pyrrolidin-1-ium-1-ylidene]azanide?
The InChIKey is LAXZJGPOKPERRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O9/c1-2-29-14(26)9-18(8-13(24)25)4-3-17(21(18)19,7-12(22)23)5-6-20-10-15(27)30-16(28)11-20/h2-11H2,1H3,(H,22,23)(H,24,25).
What are the key properties of [2,5-bis(carboxymethyl)-2-[2-(2,6-dioxomorpholin-4-yl)ethyl]-5-(2-ethoxy-2-oxoethyl)pyrrolidin-1-ium-1-ylidene]azanide?
[2,5-bis(carboxymethyl)-2-[2-(2,6-dioxomorpholin-4-yl)ethyl]-5-(2-ethoxy-2-oxoethyl)pyrrolidin-1-ium-1-ylidene]azanide has a molecular weight of 427.41 g/mol, XLogP of -0.03, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-bis(carboxymethyl)-2-[2-(2,6-dioxomorpholin-4-yl)ethyl]-5-(2-ethoxy-2-oxoethyl)pyrrolidin-1-ium-1-ylidene]azanide is sourced from PubChem (CID 54024072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).