sodium;3-bromoprop-1-yne;tert-butyl N-(4-hydroxybutyl)-N-methylcarbamate;tert-butyl N-methyl-N-(4-prop-2-ynoxybutyl)carbamate;tert-butyl N-methyl-N-[(E)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enyl]carbamate;deuterio(fluoro)methane;hydride

C47H89BBrFN3NaO10 — CID 167595686

IUPACsodium;3-bromoprop-1-yne;tert-butyl N-(4-hydroxybutyl)-N-methylcarbamate;tert-butyl N-methyl-N-(4-prop-2-ynoxybutyl)carbamate;tert-butyl N-methyl-N-[(E)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enyl]carbamate;deuterio(fluoro)methane;hydride
SMILESC#CCBr.C#CCOCCCCN(C)C(=O)OC(C)(C)C.CN(CCCCCC/C=C/B1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C.CN(CCCCO)C(=O)OC(C)(C)C.[2H]CF.[H-].[Na+]
InChIInChI=1S/C20H38BNO4.C13H23NO3.C10H21NO3.C3H3Br.CH3F.Na.H/c1-18(2,3)24-17(23)22(8)16-14-12-10-9-11-13-15-21-25-19(4,5)20(6,7)26-21;1-6-10-16-11-8-7-9-14(5)12(15)17-13(2,3)4;1-10(2,3)14-9(13)11(4)7-5-6-8-12;1-2-3-4;1-2;;/h13,15H,9-12,14,16H2,1-8H3;1H,7-11H2,2-5H3;12H,5-8H2,1-4H3;1H,3H2;1H3;;/q;;;;;+1;-1/b15-13+;;;;;;/i;;;;1D;;
InChIKeyLETQSVIXQGDKTH-RVAYZHPPSA-N
MW989.95 g/mol
LogP7.62
Rot. Bonds18

About sodium;3-bromoprop-1-yne;tert-butyl N-(4-hydroxybutyl)-N-methylcarbamate;tert-butyl N-methyl-N-(4-prop-2-ynoxybutyl)carbamate;tert-butyl N-methyl-N-[(E)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enyl]carbamate;deuterio(fluoro)methane;hydride

sodium;3-bromoprop-1-yne;tert-butyl N-(4-hydroxybutyl)-N-methylcarbamate;tert-butyl N-methyl-N-(4-prop-2-ynoxybutyl)carbamate;tert-butyl N-methyl-N-[(E)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enyl]carbamate;deuterio(fluoro)methane;hydride (PubChem CID 167595686) has the molecular formula C47H89BBrFN3NaO10 and a molecular weight of 989.95 g/mol. Its IUPAC name is sodium;3-bromoprop-1-yne;tert-butyl N-(4-hydroxybutyl)-N-methylcarbamate;tert-butyl N-methyl-N-(4-prop-2-ynoxybutyl)carbamate;tert-butyl N-methyl-N-[(E)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enyl]carbamate;deuterio(fluoro)methane;hydride.

Molecular Properties

Compound Namesodium;3-bromoprop-1-yne;tert-butyl N-(4-hydroxybutyl)-N-methylcarbamate;tert-butyl N-methyl-N-(4-prop-2-ynoxybutyl)carbamate;tert-butyl N-methyl-N-[(E)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enyl]carbamate;deuterio(fluoro)methane;hydride
PubChem CID167595686
Molecular FormulaC47H89BBrFN3NaO10
Molecular Weight989.95 g/mol
Exact Mass988.58
IUPAC Namesodium;3-bromoprop-1-yne;tert-butyl N-(4-hydroxybutyl)-N-methylcarbamate;tert-butyl N-methyl-N-(4-prop-2-ynoxybutyl)carbamate;tert-butyl N-methyl-N-[(E)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enyl]carbamate;deuterio(fluoro)methane;hydride
SMILESC#CCBr.C#CCOCCCCN(C)C(=O)OC(C)(C)C.CN(CCCCCC/C=C/B1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C.CN(CCCCO)C(=O)OC(C)(C)C.[2H]CF.[H-].[Na+]
InChIInChI=1S/C20H38BNO4.C13H23NO3.C10H21NO3.C3H3Br.CH3F.Na.H/c1-18(2,3)24-17(23)22(8)16-14-12-10-9-11-13-15-21-25-19(4,5)20(6,7)26-21;1-6-10-16-11-8-7-9-14(5)12(15)17-13(2,3)4;1-10(2,3)14-9(13)11(4)7-5-6-8-12;1-2-3-4;1-2;;/h13,15H,9-12,14,16H2,1-8H3;1H,7-11H2,2-5H3;12H,5-8H2,1-4H3;1H,3H2;1H3;;/q;;;;;+1;-1/b15-13+;;;;;;/i;;;;1D;;
InChIKeyLETQSVIXQGDKTH-RVAYZHPPSA-N
XLogP7.62
TPSA136.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.95
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze sodium;3-bromoprop-1-yne;tert-butyl N-(4-hydroxybutyl)-N-methylcarbamate;tert-butyl N-methyl-N-(4-prop-2-ynoxybutyl)carbamate;tert-butyl N-methyl-N-[(E)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enyl]carbamate;deuterio(fluoro)methane;hydride with MolForge

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Related Compounds

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enyl]carbamate
CID 155738497
tert-butyl N-(2-oxoethyl)-N-[(E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl]carbamate
CID 174072908
tert-butyl N-(9-bromononyl)-N-methylcarbamate
CID 166638484
tert-butyl N-[2-[2-[2-butoxyethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl]-N-methylcarbamate
CID 158067322
2-[(E)-5-bromopent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 167722175
12-prop-2-ynoxydodecan-1-ol
CID 21311697
5-prop-2-ynoxypentan-1-ol
CID 10796854
tert-butyl N-[3-(2-isocyanoethoxy)propyl]-N-methylcarbamate
CID 165383523
tert-butyl N-(4-bromobutyl)-N-methylcarbamate;tert-butyl N-(4-hydroxybutyl)-N-methylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-(methylamino)butan-1-ol;oxolane
CID 167695558
tert-butyl N-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-N-methylcarbamate
CID 155738458
tert-butyl N-[2-(diethylamino)ethyl]-N-methylcarbamate;(Z)-heptadec-8-ene
CID 176669865
3-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]amino]butanoic acid
CID 174053032

Frequently Asked Questions

What is the IUPAC name of sodium;3-bromoprop-1-yne;tert-butyl N-(4-hydroxybutyl)-N-methylcarbamate;tert-butyl N-methyl-N-(4-prop-2-ynoxybutyl)carbamate;tert-butyl N-methyl-N-[(E)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enyl]carbamate;deuterio(fluoro)methane;hydride?
The IUPAC name of sodium;3-bromoprop-1-yne;tert-butyl N-(4-hydroxybutyl)-N-methylcarbamate;tert-butyl N-methyl-N-(4-prop-2-ynoxybutyl)carbamate;tert-butyl N-methyl-N-[(E)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enyl]carbamate;deuterio(fluoro)methane;hydride (CID 167595686) is sodium;3-bromoprop-1-yne;tert-butyl N-(4-hydroxybutyl)-N-methylcarbamate;tert-butyl N-methyl-N-(4-prop-2-ynoxybutyl)carbamate;tert-butyl N-methyl-N-[(E)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enyl]carbamate;deuterio(fluoro)methane;hydride.
What is the SMILES notation for sodium;3-bromoprop-1-yne;tert-butyl N-(4-hydroxybutyl)-N-methylcarbamate;tert-butyl N-methyl-N-(4-prop-2-ynoxybutyl)carbamate;tert-butyl N-methyl-N-[(E)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enyl]carbamate;deuterio(fluoro)methane;hydride?
The canonical SMILES for sodium;3-bromoprop-1-yne;tert-butyl N-(4-hydroxybutyl)-N-methylcarbamate;tert-butyl N-methyl-N-(4-prop-2-ynoxybutyl)carbamate;tert-butyl N-methyl-N-[(E)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enyl]carbamate;deuterio(fluoro)methane;hydride is C#CCBr.C#CCOCCCCN(C)C(=O)OC(C)(C)C.CN(CCCCCC/C=C/B1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C.CN(CCCCO)C(=O)OC(C)(C)C.[2H]CF.[H-].[Na+].
What is the InChIKey of sodium;3-bromoprop-1-yne;tert-butyl N-(4-hydroxybutyl)-N-methylcarbamate;tert-butyl N-methyl-N-(4-prop-2-ynoxybutyl)carbamate;tert-butyl N-methyl-N-[(E)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enyl]carbamate;deuterio(fluoro)methane;hydride?
The InChIKey is LETQSVIXQGDKTH-RVAYZHPPSA-N. The full InChI is InChI=1S/C20H38BNO4.C13H23NO3.C10H21NO3.C3H3Br.CH3F.Na.H/c1-18(2,3)24-17(23)22(8)16-14-12-10-9-11-13-15-21-25-19(4,5)20(6,7)26-21;1-6-10-16-11-8-7-9-14(5)12(15)17-13(2,3)4;1-10(2,3)14-9(13)11(4)7-5-6-8-12;1-2-3-4;1-2;;/h13,15H,9-12,14,16H2,1-8H3;1H,7-11H2,2-5H3;12H,5-8H2,1-4H3;1H,3H2;1H3;;/q;;;;;+1;-1/b15-13+;;;;;;/i;;;;1D;;.
What are the key properties of sodium;3-bromoprop-1-yne;tert-butyl N-(4-hydroxybutyl)-N-methylcarbamate;tert-butyl N-methyl-N-(4-prop-2-ynoxybutyl)carbamate;tert-butyl N-methyl-N-[(E)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enyl]carbamate;deuterio(fluoro)methane;hydride?
sodium;3-bromoprop-1-yne;tert-butyl N-(4-hydroxybutyl)-N-methylcarbamate;tert-butyl N-methyl-N-(4-prop-2-ynoxybutyl)carbamate;tert-butyl N-methyl-N-[(E)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enyl]carbamate;deuterio(fluoro)methane;hydride has a molecular weight of 989.95 g/mol, XLogP of 7.62, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-bromoprop-1-yne;tert-butyl N-(4-hydroxybutyl)-N-methylcarbamate;tert-butyl N-methyl-N-(4-prop-2-ynoxybutyl)carbamate;tert-butyl N-methyl-N-[(E)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enyl]carbamate;deuterio(fluoro)methane;hydride is sourced from PubChem (CID 167595686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).