methyl 4-[4-[2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate

C19H26N2O8 — CID 156578607

IUPACmethyl 4-[4-[2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate
SMILESCOC(=O)CCCOc1cc([N+](=O)[O-])c(C(=O)N2CCCCC2CO)cc1OC
InChIInChI=1S/C19H26N2O8/c1-27-16-10-14(19(24)20-8-4-3-6-13(20)12-22)15(21(25)26)11-17(16)29-9-5-7-18(23)28-2/h10-11,13,22H,3-9,12H2,1-2H3
InChIKeyOFUJPJPRLUOULI-UHFFFAOYSA-N
MW410.42 g/mol
LogP1.92
Rot. Bonds9

About methyl 4-[4-[2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate

methyl 4-[4-[2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate (PubChem CID 156578607) has the molecular formula C19H26N2O8 and a molecular weight of 410.42 g/mol. Its IUPAC name is methyl 4-[4-[2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate
PubChem CID156578607
Molecular FormulaC19H26N2O8
Molecular Weight410.42 g/mol
Exact Mass410.17
IUPAC Namemethyl 4-[4-[2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate
SMILESCOC(=O)CCCOc1cc([N+](=O)[O-])c(C(=O)N2CCCCC2CO)cc1OC
InChIInChI=1S/C19H26N2O8/c1-27-16-10-14(19(24)20-8-4-3-6-13(20)12-22)15(21(25)26)11-17(16)29-9-5-7-18(23)28-2/h10-11,13,22H,3-9,12H2,1-2H3
InChIKeyOFUJPJPRLUOULI-UHFFFAOYSA-N
XLogP1.92
TPSA128.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methane;methanol;methyl 4-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate;propane
CID 145325726
(4,5-dimethoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 58757584
methyl 4-[5-(ethoxycarbonylamino)-4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxyphenoxy]butanoate
CID 156578587
(4-hydroxy-5-methoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 11673777
(2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)piperidine-2-carbaldehyde
CID 122414529
4-(6-ethoxy-6-oxohexoxy)-5-methoxy-2-nitrobenzoic acid;ethyl 6-[5-amino-4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxyphenoxy]hexanoate;ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate;ethyl 6-(4-formyl-2-methoxyphenoxy)hexanoate;ethyl 6-[4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]hexanoate;4-hydroxy-3-methoxybenzaldehyde
CID 161053351
(2S)-1-[4-(5-bromopentoxy)-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde
CID 87591493
4-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoic acid
CID 10505106
methyl 4-[(2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethoxy-2-nitrobenzoyl)pyrrolidin-3-yl]oxybutanoate
CID 140774933
[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[4-(5-bromopentoxy)-5-methoxy-2-nitrophenyl]methanone
CID 46901957
5-[5-amino-4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxyphenoxy]pentan-2-one;4-hydroxy-3-methoxybenzaldehyde;5-[4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentan-2-one;5-methoxy-2-nitro-4-(4-oxopentoxy)benzaldehyde;5-methoxy-2-nitro-4-(4-oxopentoxy)benzoic acid;3-methoxy-4-(4-oxopentoxy)benzaldehyde;prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methoxy-5-(4-oxopentoxy)phenyl]carbamate
CID 157108829
(2S)-1-[4-(3-bromobutoxy)-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde
CID 87981167

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate?
The IUPAC name of methyl 4-[4-[2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate (CID 156578607) is methyl 4-[4-[2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate.
What is the SMILES notation for methyl 4-[4-[2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate?
The canonical SMILES for methyl 4-[4-[2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate is COC(=O)CCCOc1cc([N+](=O)[O-])c(C(=O)N2CCCCC2CO)cc1OC.
What is the InChIKey of methyl 4-[4-[2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate?
The InChIKey is OFUJPJPRLUOULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O8/c1-27-16-10-14(19(24)20-8-4-3-6-13(20)12-22)15(21(25)26)11-17(16)29-9-5-7-18(23)28-2/h10-11,13,22H,3-9,12H2,1-2H3.
What are the key properties of methyl 4-[4-[2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate?
methyl 4-[4-[2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate has a molecular weight of 410.42 g/mol, XLogP of 1.92, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate is sourced from PubChem (CID 156578607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).