carbon dioxide;methanol;(3-methylcyclopentyl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;3-methyl-5-nitrobenzoic acid;(1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;3-nitrobenzoic acid

C54H67N3O17 — CID 162101569

IUPACcarbon dioxide;methanol;(3-methylcyclopentyl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;3-methyl-5-nitrobenzoic acid;(1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;3-nitrobenzoic acid
SMILESCC1CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.CN1CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.CO.Cc1cc(C(=O)O)cc([N+](=O)[O-])c1.O=C(O)c1cccc([N+](=O)[O-])c1.O=C=O
InChIInChI=1S/C19H26O3.C18H25NO3.C8H7NO4.C7H5NO4.CO2.CH4O/c1-14-11-12-17(13-14)22-18(20)19(21,16-9-5-6-10-16)15-7-3-2-4-8-15;1-19-12-11-16(13-19)22-17(20)18(21,15-9-5-6-10-15)14-7-3-2-4-8-14;1-5-2-6(8(10)11)4-7(3-5)9(12)13;9-7(10)5-2-1-3-6(4-5)8(11)12;2-1-3;1-2/h2-4,7-8,14,16-17,21H,5-6,9-13H2,1H3;2-4,7-8,15-16,21H,5-6,9-13H2,1H3;2-4H,1H3,(H,10,11);1-4H,(H,9,10);;2H,1H3
InChIKeyZEYMNCGXMLUEGG-UHFFFAOYSA-N
MW1030.13 g/mol
LogP8.03
Rot. Bonds12

About carbon dioxide;methanol;(3-methylcyclopentyl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;3-methyl-5-nitrobenzoic acid;(1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;3-nitrobenzoic acid

carbon dioxide;methanol;(3-methylcyclopentyl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;3-methyl-5-nitrobenzoic acid;(1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;3-nitrobenzoic acid (PubChem CID 162101569) has the molecular formula C54H67N3O17 and a molecular weight of 1030.13 g/mol. Its IUPAC name is carbon dioxide;methanol;(3-methylcyclopentyl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;3-methyl-5-nitrobenzoic acid;(1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;3-nitrobenzoic acid.

Molecular Properties

Compound Namecarbon dioxide;methanol;(3-methylcyclopentyl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;3-methyl-5-nitrobenzoic acid;(1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;3-nitrobenzoic acid
PubChem CID162101569
Molecular FormulaC54H67N3O17
Molecular Weight1030.13 g/mol
Exact Mass1029.45
IUPAC Namecarbon dioxide;methanol;(3-methylcyclopentyl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;3-methyl-5-nitrobenzoic acid;(1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;3-nitrobenzoic acid
SMILESCC1CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.CN1CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.CO.Cc1cc(C(=O)O)cc([N+](=O)[O-])c1.O=C(O)c1cccc([N+](=O)[O-])c1.O=C=O
InChIInChI=1S/C19H26O3.C18H25NO3.C8H7NO4.C7H5NO4.CO2.CH4O/c1-14-11-12-17(13-14)22-18(20)19(21,16-9-5-6-10-16)15-7-3-2-4-8-15;1-19-12-11-16(13-19)22-17(20)18(21,15-9-5-6-10-15)14-7-3-2-4-8-14;1-5-2-6(8(10)11)4-7(3-5)9(12)13;9-7(10)5-2-1-3-6(4-5)8(11)12;2-1-3;1-2/h2-4,7-8,14,16-17,21H,5-6,9-13H2,1H3;2-4,7-8,15-16,21H,5-6,9-13H2,1H3;2-4H,1H3,(H,10,11);1-4H,(H,9,10);;2H,1H3
InChIKeyZEYMNCGXMLUEGG-UHFFFAOYSA-N
XLogP8.03
TPSA311.55 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001030.13
LogP ≤ 58.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze carbon dioxide;methanol;(3-methylcyclopentyl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;3-methyl-5-nitrobenzoic acid;(1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;3-nitrobenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

sodium;carbon dioxide;2-cyclopentyl-2-hydroxy-2-phenylacetic acid;bis((1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate);methane;methanol;bis(4-methylbenzenesulfonate);(3-methylcyclopentyl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;methyl 4-methylbenzenesulfonate;3-methyl-5-nitrobenzoic acid;1-methylpyrrolidin-3-ol;bis((1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate);3-nitrobenzoic acid;hydroxide;hydrate
CID 157303938
(1-methylpyrrolidin-3-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 59751377
[(3R)-1-methylpiperidin-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 118984357
[(3S)-1-ethyl-1-methylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate;[(3S)-1-methylpyrrolidin-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 91220644
(1-butylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;hydrochloride
CID 138396684
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;bis(methyl 4-methylbenzenesulfonate);(1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 159809242
[(3R)-1-ethyl-1-methylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate;(3R)-1-methylpyrrolidin-3-ol;[(3R)-1-methylpyrrolidin-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 90858717
[(3R)-1-methylpyrrolidin-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate
CID 86602260
(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate;hydrobromide
CID 25055664
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate benzoate
CID 23726017
[(1S,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3,5-dinitrobenzoate
CID 101126272
[(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] (2S)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 21356427

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;methanol;(3-methylcyclopentyl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;3-methyl-5-nitrobenzoic acid;(1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;3-nitrobenzoic acid?
The IUPAC name of carbon dioxide;methanol;(3-methylcyclopentyl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;3-methyl-5-nitrobenzoic acid;(1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;3-nitrobenzoic acid (CID 162101569) is carbon dioxide;methanol;(3-methylcyclopentyl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;3-methyl-5-nitrobenzoic acid;(1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;3-nitrobenzoic acid.
What is the SMILES notation for carbon dioxide;methanol;(3-methylcyclopentyl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;3-methyl-5-nitrobenzoic acid;(1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;3-nitrobenzoic acid?
The canonical SMILES for carbon dioxide;methanol;(3-methylcyclopentyl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;3-methyl-5-nitrobenzoic acid;(1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;3-nitrobenzoic acid is CC1CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.CN1CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.CO.Cc1cc(C(=O)O)cc([N+](=O)[O-])c1.O=C(O)c1cccc([N+](=O)[O-])c1.O=C=O.
What is the InChIKey of carbon dioxide;methanol;(3-methylcyclopentyl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;3-methyl-5-nitrobenzoic acid;(1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;3-nitrobenzoic acid?
The InChIKey is ZEYMNCGXMLUEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O3.C18H25NO3.C8H7NO4.C7H5NO4.CO2.CH4O/c1-14-11-12-17(13-14)22-18(20)19(21,16-9-5-6-10-16)15-7-3-2-4-8-15;1-19-12-11-16(13-19)22-17(20)18(21,15-9-5-6-10-15)14-7-3-2-4-8-14;1-5-2-6(8(10)11)4-7(3-5)9(12)13;9-7(10)5-2-1-3-6(4-5)8(11)12;2-1-3;1-2/h2-4,7-8,14,16-17,21H,5-6,9-13H2,1H3;2-4,7-8,15-16,21H,5-6,9-13H2,1H3;2-4H,1H3,(H,10,11);1-4H,(H,9,10);;2H,1H3.
What are the key properties of carbon dioxide;methanol;(3-methylcyclopentyl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;3-methyl-5-nitrobenzoic acid;(1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;3-nitrobenzoic acid?
carbon dioxide;methanol;(3-methylcyclopentyl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;3-methyl-5-nitrobenzoic acid;(1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;3-nitrobenzoic acid has a molecular weight of 1030.13 g/mol, XLogP of 8.03, 12 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;methanol;(3-methylcyclopentyl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;3-methyl-5-nitrobenzoic acid;(1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;3-nitrobenzoic acid is sourced from PubChem (CID 162101569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).