lithium;1-(2-aminoethyl)piperidin-2-one;ethyl 2-chloro-2-oxoacetate;ethyl 2-oxo-2-[2-(2-oxopiperidin-1-yl)ethylamino]acetate;2-oxo-2-[2-(2-oxopiperidin-1-yl)ethylamino]acetic acid;hydroxide;hydrobromide

C31H53BrClLiN6O13 — CID 167682630

IUPAClithium;1-(2-aminoethyl)piperidin-2-one;ethyl 2-chloro-2-oxoacetate;ethyl 2-oxo-2-[2-(2-oxopiperidin-1-yl)ethylamino]acetate;2-oxo-2-[2-(2-oxopiperidin-1-yl)ethylamino]acetic acid;hydroxide;hydrobromide
SMILESBr.CCOC(=O)C(=O)Cl.CCOC(=O)C(=O)NCCN1CCCCC1=O.NCCN1CCCCC1=O.O=C(O)C(=O)NCCN1CCCCC1=O.[Li+].[OH-]
InChIInChI=1S/C11H18N2O4.C9H14N2O4.C7H14N2O.C4H5ClO3.BrH.Li.H2O/c1-2-17-11(16)10(15)12-6-8-13-7-4-3-5-9(13)14;12-7-3-1-2-5-11(7)6-4-10-8(13)9(14)15;8-4-6-9-5-2-1-3-7(9)10;1-2-8-4(7)3(5)6;;;/h2-8H2,1H3,(H,12,15);1-6H2,(H,10,13)(H,14,15);1-6,8H2;2H2,1H3;1H;;1H2/q;;;;;+1;/p-1
InChIKeyXRUNYKVZLHGVIO-UHFFFAOYSA-M
MW840.09 g/mol
LogP-3.44
Rot. Bonds11

About lithium;1-(2-aminoethyl)piperidin-2-one;ethyl 2-chloro-2-oxoacetate;ethyl 2-oxo-2-[2-(2-oxopiperidin-1-yl)ethylamino]acetate;2-oxo-2-[2-(2-oxopiperidin-1-yl)ethylamino]acetic acid;hydroxide;hydrobromide

lithium;1-(2-aminoethyl)piperidin-2-one;ethyl 2-chloro-2-oxoacetate;ethyl 2-oxo-2-[2-(2-oxopiperidin-1-yl)ethylamino]acetate;2-oxo-2-[2-(2-oxopiperidin-1-yl)ethylamino]acetic acid;hydroxide;hydrobromide (PubChem CID 167682630) has the molecular formula C31H53BrClLiN6O13 and a molecular weight of 840.09 g/mol. Its IUPAC name is lithium;1-(2-aminoethyl)piperidin-2-one;ethyl 2-chloro-2-oxoacetate;ethyl 2-oxo-2-[2-(2-oxopiperidin-1-yl)ethylamino]acetate;2-oxo-2-[2-(2-oxopiperidin-1-yl)ethylamino]acetic acid;hydroxide;hydrobromide.

Molecular Properties

Compound Namelithium;1-(2-aminoethyl)piperidin-2-one;ethyl 2-chloro-2-oxoacetate;ethyl 2-oxo-2-[2-(2-oxopiperidin-1-yl)ethylamino]acetate;2-oxo-2-[2-(2-oxopiperidin-1-yl)ethylamino]acetic acid;hydroxide;hydrobromide
PubChem CID167682630
Molecular FormulaC31H53BrClLiN6O13
Molecular Weight840.09 g/mol
Exact Mass838.27
IUPAC Namelithium;1-(2-aminoethyl)piperidin-2-one;ethyl 2-chloro-2-oxoacetate;ethyl 2-oxo-2-[2-(2-oxopiperidin-1-yl)ethylamino]acetate;2-oxo-2-[2-(2-oxopiperidin-1-yl)ethylamino]acetic acid;hydroxide;hydrobromide
SMILESBr.CCOC(=O)C(=O)Cl.CCOC(=O)C(=O)NCCN1CCCCC1=O.NCCN1CCCCC1=O.O=C(O)C(=O)NCCN1CCCCC1=O.[Li+].[OH-]
InChIInChI=1S/C11H18N2O4.C9H14N2O4.C7H14N2O.C4H5ClO3.BrH.Li.H2O/c1-2-17-11(16)10(15)12-6-8-13-7-4-3-5-9(13)14;12-7-3-1-2-5-11(7)6-4-10-8(13)9(14)15;8-4-6-9-5-2-1-3-7(9)10;1-2-8-4(7)3(5)6;;;/h2-8H2,1H3,(H,12,15);1-6H2,(H,10,13)(H,14,15);1-6,8H2;2H2,1H3;1H;;1H2/q;;;;;+1;/p-1
InChIKeyXRUNYKVZLHGVIO-UHFFFAOYSA-M
XLogP-3.44
TPSA282.12 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.09
LogP ≤ 5-3.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze lithium;1-(2-aminoethyl)piperidin-2-one;ethyl 2-chloro-2-oxoacetate;ethyl 2-oxo-2-[2-(2-oxopiperidin-1-yl)ethylamino]acetate;2-oxo-2-[2-(2-oxopiperidin-1-yl)ethylamino]acetic acid;hydroxide;hydrobromide with MolForge

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Related Compounds

N-[2-(2-oxopiperidin-1-yl)ethyl]propanamide
CID 110722707
ethyl 3-(2-oxoazepan-1-yl)propanoate
CID 14922094
ethyl 2-[4-[2-(2-oxopiperidin-1-yl)ethylcarbamoylamino]phenyl]acetate
CID 72914418
(E)-1-ethoxy-3-hydroxy-1-oxo-5-(2-oxopiperidin-1-yl)pent-2-ene-2-diazonium
CID 54742788
2-chloro-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide
CID 166506421
1-methoxy-3-[3-(2-oxoazepan-1-yl)propyl]urea
CID 78879528
N-[2-(2-oxopiperidin-1-yl)ethyl]-2,2-diphenylacetamide
CID 110722740
benzyl N-[2-(2-oxopiperidin-1-yl)ethyl]carbamate
CID 110722771
1-[2-(ethylamino)ethyl]piperidin-2-one
CID 61387338
4-oxo-4-[2-(2-oxoazepan-1-yl)ethylamino]but-2-enoic acid
CID 157315369
N-[2-(2-oxoazepan-1-yl)ethyl]-5-phenylpyrazolidine-3-carboxamide
CID 52989414
(E)-2-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]pent-2-enamide
CID 98444091

Frequently Asked Questions

What is the IUPAC name of lithium;1-(2-aminoethyl)piperidin-2-one;ethyl 2-chloro-2-oxoacetate;ethyl 2-oxo-2-[2-(2-oxopiperidin-1-yl)ethylamino]acetate;2-oxo-2-[2-(2-oxopiperidin-1-yl)ethylamino]acetic acid;hydroxide;hydrobromide?
The IUPAC name of lithium;1-(2-aminoethyl)piperidin-2-one;ethyl 2-chloro-2-oxoacetate;ethyl 2-oxo-2-[2-(2-oxopiperidin-1-yl)ethylamino]acetate;2-oxo-2-[2-(2-oxopiperidin-1-yl)ethylamino]acetic acid;hydroxide;hydrobromide (CID 167682630) is lithium;1-(2-aminoethyl)piperidin-2-one;ethyl 2-chloro-2-oxoacetate;ethyl 2-oxo-2-[2-(2-oxopiperidin-1-yl)ethylamino]acetate;2-oxo-2-[2-(2-oxopiperidin-1-yl)ethylamino]acetic acid;hydroxide;hydrobromide.
What is the SMILES notation for lithium;1-(2-aminoethyl)piperidin-2-one;ethyl 2-chloro-2-oxoacetate;ethyl 2-oxo-2-[2-(2-oxopiperidin-1-yl)ethylamino]acetate;2-oxo-2-[2-(2-oxopiperidin-1-yl)ethylamino]acetic acid;hydroxide;hydrobromide?
The canonical SMILES for lithium;1-(2-aminoethyl)piperidin-2-one;ethyl 2-chloro-2-oxoacetate;ethyl 2-oxo-2-[2-(2-oxopiperidin-1-yl)ethylamino]acetate;2-oxo-2-[2-(2-oxopiperidin-1-yl)ethylamino]acetic acid;hydroxide;hydrobromide is Br.CCOC(=O)C(=O)Cl.CCOC(=O)C(=O)NCCN1CCCCC1=O.NCCN1CCCCC1=O.O=C(O)C(=O)NCCN1CCCCC1=O.[Li+].[OH-].
What is the InChIKey of lithium;1-(2-aminoethyl)piperidin-2-one;ethyl 2-chloro-2-oxoacetate;ethyl 2-oxo-2-[2-(2-oxopiperidin-1-yl)ethylamino]acetate;2-oxo-2-[2-(2-oxopiperidin-1-yl)ethylamino]acetic acid;hydroxide;hydrobromide?
The InChIKey is XRUNYKVZLHGVIO-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H18N2O4.C9H14N2O4.C7H14N2O.C4H5ClO3.BrH.Li.H2O/c1-2-17-11(16)10(15)12-6-8-13-7-4-3-5-9(13)14;12-7-3-1-2-5-11(7)6-4-10-8(13)9(14)15;8-4-6-9-5-2-1-3-7(9)10;1-2-8-4(7)3(5)6;;;/h2-8H2,1H3,(H,12,15);1-6H2,(H,10,13)(H,14,15);1-6,8H2;2H2,1H3;1H;;1H2/q;;;;;+1;/p-1.
What are the key properties of lithium;1-(2-aminoethyl)piperidin-2-one;ethyl 2-chloro-2-oxoacetate;ethyl 2-oxo-2-[2-(2-oxopiperidin-1-yl)ethylamino]acetate;2-oxo-2-[2-(2-oxopiperidin-1-yl)ethylamino]acetic acid;hydroxide;hydrobromide?
lithium;1-(2-aminoethyl)piperidin-2-one;ethyl 2-chloro-2-oxoacetate;ethyl 2-oxo-2-[2-(2-oxopiperidin-1-yl)ethylamino]acetate;2-oxo-2-[2-(2-oxopiperidin-1-yl)ethylamino]acetic acid;hydroxide;hydrobromide has a molecular weight of 840.09 g/mol, XLogP of -3.44, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;1-(2-aminoethyl)piperidin-2-one;ethyl 2-chloro-2-oxoacetate;ethyl 2-oxo-2-[2-(2-oxopiperidin-1-yl)ethylamino]acetate;2-oxo-2-[2-(2-oxopiperidin-1-yl)ethylamino]acetic acid;hydroxide;hydrobromide is sourced from PubChem (CID 167682630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).