1-cyclohexyl-2-hydroxyethanone;2-hydroxy-1-[(2R)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]piperidin-2-yl]ethanone;5-(hydroxymethyl)-4-methyl-2-nitrobenzoic acid;methane

C34H47N3O13 — CID 158615031

IUPAC1-cyclohexyl-2-hydroxyethanone;2-hydroxy-1-[(2R)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]piperidin-2-yl]ethanone;5-(hydroxymethyl)-4-methyl-2-nitrobenzoic acid;methane
SMILESC.Cc1cc([N+](=O)[O-])c(C(=O)N2CCCC[C@@H]2C(=O)CO)cc1CO.Cc1cc([N+](=O)[O-])c(C(=O)O)cc1CO.O=C(CO)C1CCCCC1
InChIInChI=1S/C16H20N2O6.C9H9NO5.C8H14O2.CH4/c1-10-6-14(18(23)24)12(7-11(10)8-19)16(22)17-5-3-2-4-13(17)15(21)9-20;1-5-2-8(10(14)15)7(9(12)13)3-6(5)4-11;9-6-8(10)7-4-2-1-3-5-7;/h6-7,13,19-20H,2-5,8-9H2,1H3;2-3,11H,4H2,1H3,(H,12,13);7,9H,1-6H2;1H4/t13-;;;/m1.../s1
InChIKeyHXHBQFXKWSXEBS-BXUUEFRQSA-N
MW705.76 g/mol
LogP3.81
Rot. Bonds10

About 1-cyclohexyl-2-hydroxyethanone;2-hydroxy-1-[(2R)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]piperidin-2-yl]ethanone;5-(hydroxymethyl)-4-methyl-2-nitrobenzoic acid;methane

1-cyclohexyl-2-hydroxyethanone;2-hydroxy-1-[(2R)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]piperidin-2-yl]ethanone;5-(hydroxymethyl)-4-methyl-2-nitrobenzoic acid;methane (PubChem CID 158615031) has the molecular formula C34H47N3O13 and a molecular weight of 705.76 g/mol. Its IUPAC name is 1-cyclohexyl-2-hydroxyethanone;2-hydroxy-1-[(2R)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]piperidin-2-yl]ethanone;5-(hydroxymethyl)-4-methyl-2-nitrobenzoic acid;methane.

Molecular Properties

Compound Name1-cyclohexyl-2-hydroxyethanone;2-hydroxy-1-[(2R)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]piperidin-2-yl]ethanone;5-(hydroxymethyl)-4-methyl-2-nitrobenzoic acid;methane
PubChem CID158615031
Molecular FormulaC34H47N3O13
Molecular Weight705.76 g/mol
Exact Mass705.31
IUPAC Name1-cyclohexyl-2-hydroxyethanone;2-hydroxy-1-[(2R)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]piperidin-2-yl]ethanone;5-(hydroxymethyl)-4-methyl-2-nitrobenzoic acid;methane
SMILESC.Cc1cc([N+](=O)[O-])c(C(=O)N2CCCC[C@@H]2C(=O)CO)cc1CO.Cc1cc([N+](=O)[O-])c(C(=O)O)cc1CO.O=C(CO)C1CCCCC1
InChIInChI=1S/C16H20N2O6.C9H9NO5.C8H14O2.CH4/c1-10-6-14(18(23)24)12(7-11(10)8-19)16(22)17-5-3-2-4-13(17)15(21)9-20;1-5-2-8(10(14)15)7(9(12)13)3-6(5)4-11;9-6-8(10)7-4-2-1-3-5-7;/h6-7,13,19-20H,2-5,8-9H2,1H3;2-3,11H,4H2,1H3,(H,12,13);7,9H,1-6H2;1H4/t13-;;;/m1.../s1
InChIKeyHXHBQFXKWSXEBS-BXUUEFRQSA-N
XLogP3.81
TPSA258.95 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.76
LogP ≤ 53.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-cyclohexyl-2-hydroxyethanone;2-hydroxy-1-[(2R)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]piperidin-2-yl]ethanone;5-(hydroxymethyl)-4-methyl-2-nitrobenzoic acid;methane with MolForge

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Related Compounds

(2R)-1-(2,4-dimethyl-5-nitrobenzoyl)piperidine-2-carboxylic acid
CID 122108496
methyl (2S)-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidine-2-carboxylate
CID 161119246
(4,5-dimethyl-2-nitrophenyl)-[(2S)-2-propan-2-ylpyrrolidin-1-yl]methanone
CID 59062464
5-(bromomethyl)-4-methyl-2-nitrobenzoic acid
CID 171012186
(2S)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carbaldehyde;methyl (2S)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carboxylate
CID 157317766
methyl (2S)-1-[7-(2-chloroethoxy)-6-methyl-3-nitronaphthalene-2-carbonyl]pyrrolidine-2-carboxylate
CID 90242947
1-(2-nitrobenzoyl)piperidine-2-carboxylic acid
CID 16783189
1-(5-hydroxy-2-nitrobenzoyl)piperidine-2-carboxamide
CID 102741575
(4,5-dimethoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 58757584
(2S)-1-(2,4-difluoro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 61137837
2-[1-(5-methyl-2-nitrobenzoyl)pyrrolidin-2-yl]acetic acid
CID 65460813
(5-chloro-2-nitrophenyl)-(2-ethylazepan-1-yl)methanone
CID 115642385

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-hydroxyethanone;2-hydroxy-1-[(2R)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]piperidin-2-yl]ethanone;5-(hydroxymethyl)-4-methyl-2-nitrobenzoic acid;methane?
The IUPAC name of 1-cyclohexyl-2-hydroxyethanone;2-hydroxy-1-[(2R)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]piperidin-2-yl]ethanone;5-(hydroxymethyl)-4-methyl-2-nitrobenzoic acid;methane (CID 158615031) is 1-cyclohexyl-2-hydroxyethanone;2-hydroxy-1-[(2R)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]piperidin-2-yl]ethanone;5-(hydroxymethyl)-4-methyl-2-nitrobenzoic acid;methane.
What is the SMILES notation for 1-cyclohexyl-2-hydroxyethanone;2-hydroxy-1-[(2R)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]piperidin-2-yl]ethanone;5-(hydroxymethyl)-4-methyl-2-nitrobenzoic acid;methane?
The canonical SMILES for 1-cyclohexyl-2-hydroxyethanone;2-hydroxy-1-[(2R)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]piperidin-2-yl]ethanone;5-(hydroxymethyl)-4-methyl-2-nitrobenzoic acid;methane is C.Cc1cc([N+](=O)[O-])c(C(=O)N2CCCC[C@@H]2C(=O)CO)cc1CO.Cc1cc([N+](=O)[O-])c(C(=O)O)cc1CO.O=C(CO)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-hydroxyethanone;2-hydroxy-1-[(2R)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]piperidin-2-yl]ethanone;5-(hydroxymethyl)-4-methyl-2-nitrobenzoic acid;methane?
The InChIKey is HXHBQFXKWSXEBS-BXUUEFRQSA-N. The full InChI is InChI=1S/C16H20N2O6.C9H9NO5.C8H14O2.CH4/c1-10-6-14(18(23)24)12(7-11(10)8-19)16(22)17-5-3-2-4-13(17)15(21)9-20;1-5-2-8(10(14)15)7(9(12)13)3-6(5)4-11;9-6-8(10)7-4-2-1-3-5-7;/h6-7,13,19-20H,2-5,8-9H2,1H3;2-3,11H,4H2,1H3,(H,12,13);7,9H,1-6H2;1H4/t13-;;;/m1.../s1.
What are the key properties of 1-cyclohexyl-2-hydroxyethanone;2-hydroxy-1-[(2R)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]piperidin-2-yl]ethanone;5-(hydroxymethyl)-4-methyl-2-nitrobenzoic acid;methane?
1-cyclohexyl-2-hydroxyethanone;2-hydroxy-1-[(2R)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]piperidin-2-yl]ethanone;5-(hydroxymethyl)-4-methyl-2-nitrobenzoic acid;methane has a molecular weight of 705.76 g/mol, XLogP of 3.81, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-hydroxyethanone;2-hydroxy-1-[(2R)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]piperidin-2-yl]ethanone;5-(hydroxymethyl)-4-methyl-2-nitrobenzoic acid;methane is sourced from PubChem (CID 158615031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).