bis(benzyl N-[(3aR,5R,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-N-methylcarbamate);benzyl N-cyclohex-3-en-1-yl-N-methylcarbamate;benzyl N-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]-N-methylcarbamate;benzyl N-methyl-N-(7-oxabicyclo[4.1.0]heptan-3-yl)carbamate;hydron;methane

C81H114N5O17+ — CID 158666307

IUPACbis(benzyl N-[(3aR,5R,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-N-methylcarbamate);benzyl N-cyclohex-3-en-1-yl-N-methylcarbamate;benzyl N-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]-N-methylcarbamate;benzyl N-methyl-N-(7-oxabicyclo[4.1.0]heptan-3-yl)carbamate;hydron;methane
SMILESC.C.CC1O[C@@H]2CC[C@@H](N(C)C(=O)OCc3ccccc3)C[C@H]2O1.CC1O[C@@H]2CC[C@@H](N(C)C(=O)OCc3ccccc3)C[C@H]2O1.CN(C(=O)OCc1ccccc1)C1CC=CCC1.CN(C(=O)OCc1ccccc1)C1CCC2OC2C1.CN(C(=O)OCc1ccccc1)[C@@H]1CC[C@@H](O)[C@H](O)C1.[H+]
InChIInChI=1S/2C17H23NO4.C15H21NO4.C15H19NO3.C15H19NO2.2CH4/c2*1-12-21-15-9-8-14(10-16(15)22-12)18(2)17(19)20-11-13-6-4-3-5-7-13;1-16(12-7-8-13(17)14(18)9-12)15(19)20-10-11-5-3-2-4-6-11;1-16(12-7-8-13-14(9-12)19-13)15(17)18-10-11-5-3-2-4-6-11;1-16(14-10-6-3-7-11-14)15(17)18-12-13-8-4-2-5-9-13;;/h2*3-7,12,14-16H,8-11H2,1-2H3;2-6,12-14,17-18H,7-10H2,1H3;2-6,12-14H,7-10H2,1H3;2-6,8-9,14H,7,10-12H2,1H3;2*1H4/p+1/t2*12?,14-,15-,16-;12-,13-,14-;;;;/m111..../s1
InChIKeyIDJYEYQEZFHRLA-SGWMAPOYSA-O
MW1429.82 g/mol
LogP14.73
Rot. Bonds15

About bis(benzyl N-[(3aR,5R,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-N-methylcarbamate);benzyl N-cyclohex-3-en-1-yl-N-methylcarbamate;benzyl N-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]-N-methylcarbamate;benzyl N-methyl-N-(7-oxabicyclo[4.1.0]heptan-3-yl)carbamate;hydron;methane

bis(benzyl N-[(3aR,5R,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-N-methylcarbamate);benzyl N-cyclohex-3-en-1-yl-N-methylcarbamate;benzyl N-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]-N-methylcarbamate;benzyl N-methyl-N-(7-oxabicyclo[4.1.0]heptan-3-yl)carbamate;hydron;methane (PubChem CID 158666307) has the molecular formula C81H114N5O17+ and a molecular weight of 1429.82 g/mol. Its IUPAC name is bis(benzyl N-[(3aR,5R,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-N-methylcarbamate);benzyl N-cyclohex-3-en-1-yl-N-methylcarbamate;benzyl N-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]-N-methylcarbamate;benzyl N-methyl-N-(7-oxabicyclo[4.1.0]heptan-3-yl)carbamate;hydron;methane.

Molecular Properties

Compound Namebis(benzyl N-[(3aR,5R,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-N-methylcarbamate);benzyl N-cyclohex-3-en-1-yl-N-methylcarbamate;benzyl N-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]-N-methylcarbamate;benzyl N-methyl-N-(7-oxabicyclo[4.1.0]heptan-3-yl)carbamate;hydron;methane
PubChem CID158666307
Molecular FormulaC81H114N5O17+
Molecular Weight1429.82 g/mol
Exact Mass1428.82
IUPAC Namebis(benzyl N-[(3aR,5R,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-N-methylcarbamate);benzyl N-cyclohex-3-en-1-yl-N-methylcarbamate;benzyl N-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]-N-methylcarbamate;benzyl N-methyl-N-(7-oxabicyclo[4.1.0]heptan-3-yl)carbamate;hydron;methane
SMILESC.C.CC1O[C@@H]2CC[C@@H](N(C)C(=O)OCc3ccccc3)C[C@H]2O1.CC1O[C@@H]2CC[C@@H](N(C)C(=O)OCc3ccccc3)C[C@H]2O1.CN(C(=O)OCc1ccccc1)C1CC=CCC1.CN(C(=O)OCc1ccccc1)C1CCC2OC2C1.CN(C(=O)OCc1ccccc1)[C@@H]1CC[C@@H](O)[C@H](O)C1.[H+]
InChIInChI=1S/2C17H23NO4.C15H21NO4.C15H19NO3.C15H19NO2.2CH4/c2*1-12-21-15-9-8-14(10-16(15)22-12)18(2)17(19)20-11-13-6-4-3-5-7-13;1-16(12-7-8-13(17)14(18)9-12)15(19)20-10-11-5-3-2-4-6-11;1-16(12-7-8-13-14(9-12)19-13)15(17)18-10-11-5-3-2-4-6-11;1-16(14-10-6-3-7-11-14)15(17)18-12-13-8-4-2-5-9-13;;/h2*3-7,12,14-16H,8-11H2,1-2H3;2-6,12-14,17-18H,7-10H2,1H3;2-6,12-14H,7-10H2,1H3;2-6,8-9,14H,7,10-12H2,1H3;2*1H4/p+1/t2*12?,14-,15-,16-;12-,13-,14-;;;;/m111..../s1
InChIKeyIDJYEYQEZFHRLA-SGWMAPOYSA-O
XLogP14.73
TPSA237.61 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001429.82
LogP ≤ 514.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze bis(benzyl N-[(3aR,5R,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-N-methylcarbamate);benzyl N-cyclohex-3-en-1-yl-N-methylcarbamate;benzyl N-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]-N-methylcarbamate;benzyl N-methyl-N-(7-oxabicyclo[4.1.0]heptan-3-yl)carbamate;hydron;methane with MolForge

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Related Compounds

benzyl N-[(1R,3R,4S)-3,4-dihydroxycyclohexyl]-N-methylcarbamate
CID 67475983
benzyl N-[(3S)-3,4-dihydroxycyclopentyl]-N-methylcarbamate
CID 144529181
benzyl N-(4-aminocyclohexyl)-N-methylcarbamate
CID 91599052
benzyl N-(3-aminocyclohexyl)-N-methylcarbamate
CID 138114146
benzyl N-[(3R,5R)-5-hydroxypiperidin-3-yl]-N-methylcarbamate
CID 129231388
benzyl N-(4-chlorosulfinylcyclohexyl)-N-methylcarbamate
CID 155061465
methyl (1R,2R,3S,4S)-3-[methyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 170360633
benzyl N-[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]-N-methylcarbamate
CID 66805489
benzyl N-methyl-N-[4-(2-oxoethyl)cyclohexyl]carbamate
CID 86589723
benzyl N-methyl-N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]carbamate
CID 178100467
benzyl N-methyl-N-(2-oxoazetidin-3-yl)carbamate
CID 90426419
benzyl N-cyclopropyl-N-propylcarbamate
CID 130159300

Frequently Asked Questions

What is the IUPAC name of bis(benzyl N-[(3aR,5R,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-N-methylcarbamate);benzyl N-cyclohex-3-en-1-yl-N-methylcarbamate;benzyl N-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]-N-methylcarbamate;benzyl N-methyl-N-(7-oxabicyclo[4.1.0]heptan-3-yl)carbamate;hydron;methane?
The IUPAC name of bis(benzyl N-[(3aR,5R,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-N-methylcarbamate);benzyl N-cyclohex-3-en-1-yl-N-methylcarbamate;benzyl N-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]-N-methylcarbamate;benzyl N-methyl-N-(7-oxabicyclo[4.1.0]heptan-3-yl)carbamate;hydron;methane (CID 158666307) is bis(benzyl N-[(3aR,5R,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-N-methylcarbamate);benzyl N-cyclohex-3-en-1-yl-N-methylcarbamate;benzyl N-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]-N-methylcarbamate;benzyl N-methyl-N-(7-oxabicyclo[4.1.0]heptan-3-yl)carbamate;hydron;methane.
What is the SMILES notation for bis(benzyl N-[(3aR,5R,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-N-methylcarbamate);benzyl N-cyclohex-3-en-1-yl-N-methylcarbamate;benzyl N-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]-N-methylcarbamate;benzyl N-methyl-N-(7-oxabicyclo[4.1.0]heptan-3-yl)carbamate;hydron;methane?
The canonical SMILES for bis(benzyl N-[(3aR,5R,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-N-methylcarbamate);benzyl N-cyclohex-3-en-1-yl-N-methylcarbamate;benzyl N-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]-N-methylcarbamate;benzyl N-methyl-N-(7-oxabicyclo[4.1.0]heptan-3-yl)carbamate;hydron;methane is C.C.CC1O[C@@H]2CC[C@@H](N(C)C(=O)OCc3ccccc3)C[C@H]2O1.CC1O[C@@H]2CC[C@@H](N(C)C(=O)OCc3ccccc3)C[C@H]2O1.CN(C(=O)OCc1ccccc1)C1CC=CCC1.CN(C(=O)OCc1ccccc1)C1CCC2OC2C1.CN(C(=O)OCc1ccccc1)[C@@H]1CC[C@@H](O)[C@H](O)C1.[H+].
What is the InChIKey of bis(benzyl N-[(3aR,5R,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-N-methylcarbamate);benzyl N-cyclohex-3-en-1-yl-N-methylcarbamate;benzyl N-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]-N-methylcarbamate;benzyl N-methyl-N-(7-oxabicyclo[4.1.0]heptan-3-yl)carbamate;hydron;methane?
The InChIKey is IDJYEYQEZFHRLA-SGWMAPOYSA-O. The full InChI is InChI=1S/2C17H23NO4.C15H21NO4.C15H19NO3.C15H19NO2.2CH4/c2*1-12-21-15-9-8-14(10-16(15)22-12)18(2)17(19)20-11-13-6-4-3-5-7-13;1-16(12-7-8-13(17)14(18)9-12)15(19)20-10-11-5-3-2-4-6-11;1-16(12-7-8-13-14(9-12)19-13)15(17)18-10-11-5-3-2-4-6-11;1-16(14-10-6-3-7-11-14)15(17)18-12-13-8-4-2-5-9-13;;/h2*3-7,12,14-16H,8-11H2,1-2H3;2-6,12-14,17-18H,7-10H2,1H3;2-6,12-14H,7-10H2,1H3;2-6,8-9,14H,7,10-12H2,1H3;2*1H4/p+1/t2*12?,14-,15-,16-;12-,13-,14-;;;;/m111..../s1.
What are the key properties of bis(benzyl N-[(3aR,5R,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-N-methylcarbamate);benzyl N-cyclohex-3-en-1-yl-N-methylcarbamate;benzyl N-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]-N-methylcarbamate;benzyl N-methyl-N-(7-oxabicyclo[4.1.0]heptan-3-yl)carbamate;hydron;methane?
bis(benzyl N-[(3aR,5R,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-N-methylcarbamate);benzyl N-cyclohex-3-en-1-yl-N-methylcarbamate;benzyl N-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]-N-methylcarbamate;benzyl N-methyl-N-(7-oxabicyclo[4.1.0]heptan-3-yl)carbamate;hydron;methane has a molecular weight of 1429.82 g/mol, XLogP of 14.73, 15 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzyl N-[(3aR,5R,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-N-methylcarbamate);benzyl N-cyclohex-3-en-1-yl-N-methylcarbamate;benzyl N-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]-N-methylcarbamate;benzyl N-methyl-N-(7-oxabicyclo[4.1.0]heptan-3-yl)carbamate;hydron;methane is sourced from PubChem (CID 158666307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).