dipotassium;tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)ethyl]carbamate;deuterio(fluoro)methane;2-[5-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2-oxopentyl]sulfanylacetic acid;4,4-dimethylpiperidine-2,6-dione;hydride;oxane-2,6-dione;oxido formate

C49H81BrFK2N5O19S — CID 167552254

IUPACdipotassium;tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)ethyl]carbamate;deuterio(fluoro)methane;2-[5-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2-oxopentyl]sulfanylacetic acid;4,4-dimethylpiperidine-2,6-dione;hydride;oxane-2,6-dione;oxido formate
SMILESCC(C)(C)OC(=O)NCCBr.CC1(C)CC(=O)N(CCCC(=O)CSCC(=O)O)C(=O)C1.CC1(C)CC(=O)N(CCNC(=O)OC(C)(C)C)C(=O)C1.CC1(C)CC(=O)NC(=O)C1.O=C1CCCC(=O)O1.O=CO[O-].[2H]CF.[H-].[K+].[K+]
InChIInChI=1S/C14H24N2O4.C14H21NO5S.C7H14BrNO2.C7H11NO2.C5H6O3.CH3F.CH2O3.2K.H/c1-13(2,3)20-12(19)15-6-7-16-10(17)8-14(4,5)9-11(16)18;1-14(2)6-11(17)15(12(18)7-14)5-3-4-10(16)8-21-9-13(19)20;1-7(2,3)11-6(10)9-5-4-8;1-7(2)3-5(9)8-6(10)4-7;6-4-2-1-3-5(7)8-4;1-2;2-1-4-3;;;/h6-9H2,1-5H3,(H,15,19);3-9H2,1-2H3,(H,19,20);4-5H2,1-3H3,(H,9,10);3-4H2,1-2H3,(H,8,9,10);1-3H2;1H3;1,3H;;;/q;;;;;;;2*+1;-1/p-1/i;;;;;1D;;;;
InChIKeyXIJFDZNGFIUSOY-GOOKBYQXSA-M
MW1254.37 g/mol
LogP-1.25
Rot. Bonds14

About dipotassium;tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)ethyl]carbamate;deuterio(fluoro)methane;2-[5-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2-oxopentyl]sulfanylacetic acid;4,4-dimethylpiperidine-2,6-dione;hydride;oxane-2,6-dione;oxido formate

dipotassium;tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)ethyl]carbamate;deuterio(fluoro)methane;2-[5-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2-oxopentyl]sulfanylacetic acid;4,4-dimethylpiperidine-2,6-dione;hydride;oxane-2,6-dione;oxido formate (PubChem CID 167552254) has the molecular formula C49H81BrFK2N5O19S and a molecular weight of 1254.37 g/mol. Its IUPAC name is dipotassium;tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)ethyl]carbamate;deuterio(fluoro)methane;2-[5-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2-oxopentyl]sulfanylacetic acid;4,4-dimethylpiperidine-2,6-dione;hydride;oxane-2,6-dione;oxido formate.

Molecular Properties

Compound Namedipotassium;tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)ethyl]carbamate;deuterio(fluoro)methane;2-[5-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2-oxopentyl]sulfanylacetic acid;4,4-dimethylpiperidine-2,6-dione;hydride;oxane-2,6-dione;oxido formate
PubChem CID167552254
Molecular FormulaC49H81BrFK2N5O19S
Molecular Weight1254.37 g/mol
Exact Mass1252.38
IUPAC Namedipotassium;tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)ethyl]carbamate;deuterio(fluoro)methane;2-[5-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2-oxopentyl]sulfanylacetic acid;4,4-dimethylpiperidine-2,6-dione;hydride;oxane-2,6-dione;oxido formate
SMILESCC(C)(C)OC(=O)NCCBr.CC1(C)CC(=O)N(CCCC(=O)CSCC(=O)O)C(=O)C1.CC1(C)CC(=O)N(CCNC(=O)OC(C)(C)C)C(=O)C1.CC1(C)CC(=O)NC(=O)C1.O=C1CCCC(=O)O1.O=CO[O-].[2H]CF.[H-].[K+].[K+]
InChIInChI=1S/C14H24N2O4.C14H21NO5S.C7H14BrNO2.C7H11NO2.C5H6O3.CH3F.CH2O3.2K.H/c1-13(2,3)20-12(19)15-6-7-16-10(17)8-14(4,5)9-11(16)18;1-14(2)6-11(17)15(12(18)7-14)5-3-4-10(16)8-21-9-13(19)20;1-7(2,3)11-6(10)9-5-4-8;1-7(2)3-5(9)8-6(10)4-7;6-4-2-1-3-5(7)8-4;1-2;2-1-4-3;;;/h6-9H2,1-5H3,(H,15,19);3-9H2,1-2H3,(H,19,20);4-5H2,1-3H3,(H,9,10);3-4H2,1-2H3,(H,8,9,10);1-3H2;1H3;1,3H;;;/q;;;;;;;2*+1;-1/p-1/i;;;;;1D;;;;
InChIKeyXIJFDZNGFIUSOY-GOOKBYQXSA-M
XLogP-1.25
TPSA344.69 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001254.37
LogP ≤ 5-1.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze dipotassium;tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)ethyl]carbamate;deuterio(fluoro)methane;2-[5-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2-oxopentyl]sulfanylacetic acid;4,4-dimethylpiperidine-2,6-dione;hydride;oxane-2,6-dione;oxido formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dipotassium;tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)ethyl]carbamate;deuterio(fluoro)methane;2-[5-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2-oxopentyl]sulfanylacetic acid;4,4-dimethylpiperidine-2,6-dione;hydride;oxane-2,6-dione;oxido formate?
The IUPAC name of dipotassium;tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)ethyl]carbamate;deuterio(fluoro)methane;2-[5-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2-oxopentyl]sulfanylacetic acid;4,4-dimethylpiperidine-2,6-dione;hydride;oxane-2,6-dione;oxido formate (CID 167552254) is dipotassium;tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)ethyl]carbamate;deuterio(fluoro)methane;2-[5-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2-oxopentyl]sulfanylacetic acid;4,4-dimethylpiperidine-2,6-dione;hydride;oxane-2,6-dione;oxido formate.
What is the SMILES notation for dipotassium;tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)ethyl]carbamate;deuterio(fluoro)methane;2-[5-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2-oxopentyl]sulfanylacetic acid;4,4-dimethylpiperidine-2,6-dione;hydride;oxane-2,6-dione;oxido formate?
The canonical SMILES for dipotassium;tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)ethyl]carbamate;deuterio(fluoro)methane;2-[5-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2-oxopentyl]sulfanylacetic acid;4,4-dimethylpiperidine-2,6-dione;hydride;oxane-2,6-dione;oxido formate is CC(C)(C)OC(=O)NCCBr.CC1(C)CC(=O)N(CCCC(=O)CSCC(=O)O)C(=O)C1.CC1(C)CC(=O)N(CCNC(=O)OC(C)(C)C)C(=O)C1.CC1(C)CC(=O)NC(=O)C1.O=C1CCCC(=O)O1.O=CO[O-].[2H]CF.[H-].[K+].[K+].
What is the InChIKey of dipotassium;tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)ethyl]carbamate;deuterio(fluoro)methane;2-[5-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2-oxopentyl]sulfanylacetic acid;4,4-dimethylpiperidine-2,6-dione;hydride;oxane-2,6-dione;oxido formate?
The InChIKey is XIJFDZNGFIUSOY-GOOKBYQXSA-M. The full InChI is InChI=1S/C14H24N2O4.C14H21NO5S.C7H14BrNO2.C7H11NO2.C5H6O3.CH3F.CH2O3.2K.H/c1-13(2,3)20-12(19)15-6-7-16-10(17)8-14(4,5)9-11(16)18;1-14(2)6-11(17)15(12(18)7-14)5-3-4-10(16)8-21-9-13(19)20;1-7(2,3)11-6(10)9-5-4-8;1-7(2)3-5(9)8-6(10)4-7;6-4-2-1-3-5(7)8-4;1-2;2-1-4-3;;;/h6-9H2,1-5H3,(H,15,19);3-9H2,1-2H3,(H,19,20);4-5H2,1-3H3,(H,9,10);3-4H2,1-2H3,(H,8,9,10);1-3H2;1H3;1,3H;;;/q;;;;;;;2*+1;-1/p-1/i;;;;;1D;;;;.
What are the key properties of dipotassium;tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)ethyl]carbamate;deuterio(fluoro)methane;2-[5-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2-oxopentyl]sulfanylacetic acid;4,4-dimethylpiperidine-2,6-dione;hydride;oxane-2,6-dione;oxido formate?
dipotassium;tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)ethyl]carbamate;deuterio(fluoro)methane;2-[5-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2-oxopentyl]sulfanylacetic acid;4,4-dimethylpiperidine-2,6-dione;hydride;oxane-2,6-dione;oxido formate has a molecular weight of 1254.37 g/mol, XLogP of -1.25, 14 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)ethyl]carbamate;deuterio(fluoro)methane;2-[5-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2-oxopentyl]sulfanylacetic acid;4,4-dimethylpiperidine-2,6-dione;hydride;oxane-2,6-dione;oxido formate is sourced from PubChem (CID 167552254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).