sodium;ethyl (E)-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enoate;(E)-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enoic acid;hydroxide

C18H31N2NaO5 — CID 158394388

IUPACsodium;ethyl (E)-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enoate;(E)-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enoic acid;hydroxide
SMILESCCOC(=O)/C=C/[C@H]1CCCN1C.CN1CCC[C@@H]1/C=C/C(=O)O.[Na+].[OH-]
InChIInChI=1S/C10H17NO2.C8H13NO2.Na.H2O/c1-3-13-10(12)7-6-9-5-4-8-11(9)2;1-9-6-2-3-7(9)4-5-8(10)11;;/h6-7,9H,3-5,8H2,1-2H3;4-5,7H,2-3,6H2,1H3,(H,10,11);;1H2/q;;+1;/p-1/b7-6+;5-4+;;/t9-;7-;;/m11../s1
InChIKeyGXJCLOREALBNHP-CVLNALSESA-M
MW378.45 g/mol
LogP-1.25
Rot. Bonds5

About sodium;ethyl (E)-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enoate;(E)-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enoic acid;hydroxide

sodium;ethyl (E)-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enoate;(E)-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enoic acid;hydroxide (PubChem CID 158394388) has the molecular formula C18H31N2NaO5 and a molecular weight of 378.45 g/mol. Its IUPAC name is sodium;ethyl (E)-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enoate;(E)-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enoic acid;hydroxide.

Molecular Properties

Compound Namesodium;ethyl (E)-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enoate;(E)-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enoic acid;hydroxide
PubChem CID158394388
Molecular FormulaC18H31N2NaO5
Molecular Weight378.45 g/mol
Exact Mass378.21
IUPAC Namesodium;ethyl (E)-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enoate;(E)-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enoic acid;hydroxide
SMILESCCOC(=O)/C=C/[C@H]1CCCN1C.CN1CCC[C@@H]1/C=C/C(=O)O.[Na+].[OH-]
InChIInChI=1S/C10H17NO2.C8H13NO2.Na.H2O/c1-3-13-10(12)7-6-9-5-4-8-11(9)2;1-9-6-2-3-7(9)4-5-8(10)11;;/h6-7,9H,3-5,8H2,1-2H3;4-5,7H,2-3,6H2,1H3,(H,10,11);;1H2/q;;+1;/p-1/b7-6+;5-4+;;/t9-;7-;;/m11../s1
InChIKeyGXJCLOREALBNHP-CVLNALSESA-M
XLogP-1.25
TPSA100.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 5-1.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze sodium;ethyl (E)-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enoate;(E)-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enoic acid;hydroxide with MolForge

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Related Compounds

ethyl (E)-3-[(2R)-1-benzylpyrrolidin-2-yl]prop-2-enoate
CID 100980748
(E)-3-[1-(2-methoxyethyl)pyrrolidin-2-yl]prop-2-enoic acid
CID 174201618
(E)-4-methyl-1-[(2S)-1-methylpyrrolidin-2-yl]hex-1-en-3-one
CID 137471242
tert-butyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 52916325
sodium (E)-4-ethoxy-4-oxobut-2-enoic acid
CID 20838311
ethyl 3-cyclobutylprop-2-enoate
CID 54090850
benzyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 10925168
4-(3-ethoxy-3-oxoprop-1-enyl)piperidine-1-carboxylic acid
CID 70246318
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
carbonic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid
CID 175217874
(E)-4-ethoxy-4-oxobut-2-enoic acid;zinc
CID 6450328
CID 87309385
CID 87309385

Frequently Asked Questions

What is the IUPAC name of sodium;ethyl (E)-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enoate;(E)-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enoic acid;hydroxide?
The IUPAC name of sodium;ethyl (E)-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enoate;(E)-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enoic acid;hydroxide (CID 158394388) is sodium;ethyl (E)-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enoate;(E)-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enoic acid;hydroxide.
What is the SMILES notation for sodium;ethyl (E)-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enoate;(E)-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enoic acid;hydroxide?
The canonical SMILES for sodium;ethyl (E)-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enoate;(E)-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enoic acid;hydroxide is CCOC(=O)/C=C/[C@H]1CCCN1C.CN1CCC[C@@H]1/C=C/C(=O)O.[Na+].[OH-].
What is the InChIKey of sodium;ethyl (E)-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enoate;(E)-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enoic acid;hydroxide?
The InChIKey is GXJCLOREALBNHP-CVLNALSESA-M. The full InChI is InChI=1S/C10H17NO2.C8H13NO2.Na.H2O/c1-3-13-10(12)7-6-9-5-4-8-11(9)2;1-9-6-2-3-7(9)4-5-8(10)11;;/h6-7,9H,3-5,8H2,1-2H3;4-5,7H,2-3,6H2,1H3,(H,10,11);;1H2/q;;+1;/p-1/b7-6+;5-4+;;/t9-;7-;;/m11../s1.
What are the key properties of sodium;ethyl (E)-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enoate;(E)-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enoic acid;hydroxide?
sodium;ethyl (E)-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enoate;(E)-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enoic acid;hydroxide has a molecular weight of 378.45 g/mol, XLogP of -1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethyl (E)-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enoate;(E)-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enoic acid;hydroxide is sourced from PubChem (CID 158394388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).