(2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)piperidine-2-carbaldehyde

C18H24N2O6 — CID 122414529

IUPAC(2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)piperidine-2-carbaldehyde
SMILESCCCCOc1cc([N+](=O)[O-])c(C(=O)N2CCCC[C@H]2C=O)cc1OC
InChIInChI=1S/C18H24N2O6/c1-3-4-9-26-17-11-15(20(23)24)14(10-16(17)25-2)18(22)19-8-6-5-7-13(19)12-21/h10-13H,3-9H2,1-2H3/t13-/m0/s1
InChIKeyOHUDVYKGRMOARY-ZDUSSCGKSA-N
MW364.40 g/mol
LogP2.98
Rot. Bonds8

About (2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)piperidine-2-carbaldehyde

(2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)piperidine-2-carbaldehyde (PubChem CID 122414529) has the molecular formula C18H24N2O6 and a molecular weight of 364.40 g/mol. Its IUPAC name is (2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)piperidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)piperidine-2-carbaldehyde
PubChem CID122414529
Molecular FormulaC18H24N2O6
Molecular Weight364.40 g/mol
Exact Mass364.16
IUPAC Name(2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)piperidine-2-carbaldehyde
SMILESCCCCOc1cc([N+](=O)[O-])c(C(=O)N2CCCC[C@H]2C=O)cc1OC
InChIInChI=1S/C18H24N2O6/c1-3-4-9-26-17-11-15(20(23)24)14(10-16(17)25-2)18(22)19-8-6-5-7-13(19)12-21/h10-13H,3-9H2,1-2H3/t13-/m0/s1
InChIKeyOHUDVYKGRMOARY-ZDUSSCGKSA-N
XLogP2.98
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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

(2S)-1-[4-(5-bromopentoxy)-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde
CID 87591493
(2S)-1-[4-(3-bromobutoxy)-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde
CID 87981167
1-(4-hydroxy-5-methoxy-2-nitrobenzoyl)pyrrolidine-2-carbaldehyde
CID 73117320
butane;(2S)-1-[4-[4-[4-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]piperazin-1-yl]butoxy]-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde
CID 87377183
methyl 4-[4-[2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate
CID 156578607
4-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoic acid
CID 10505106
4-butoxy-5-methoxy-2-nitrobenzoic acid;methyl (2S,4S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-4-hydroxypiperidine-2-carboxylate
CID 159026122
4-[5-(2-butoxy-4-carboxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 90433166
[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[4-(5-bromopentoxy)-5-methoxy-2-nitrophenyl]methanone
CID 46901957
(4,5-dimethoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 58757584
methane;methanol;methyl 4-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate;propane
CID 145325726
2-[4-[(2S)-2-formylpyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]-N-pyren-1-ylacetamide
CID 87989223

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)piperidine-2-carbaldehyde?
The IUPAC name of (2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)piperidine-2-carbaldehyde (CID 122414529) is (2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)piperidine-2-carbaldehyde.
What is the SMILES notation for (2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)piperidine-2-carbaldehyde?
The canonical SMILES for (2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)piperidine-2-carbaldehyde is CCCCOc1cc([N+](=O)[O-])c(C(=O)N2CCCC[C@H]2C=O)cc1OC.
What is the InChIKey of (2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)piperidine-2-carbaldehyde?
The InChIKey is OHUDVYKGRMOARY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24N2O6/c1-3-4-9-26-17-11-15(20(23)24)14(10-16(17)25-2)18(22)19-8-6-5-7-13(19)12-21/h10-13H,3-9H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)piperidine-2-carbaldehyde?
(2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)piperidine-2-carbaldehyde has a molecular weight of 364.40 g/mol, XLogP of 2.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)piperidine-2-carbaldehyde is sourced from PubChem (CID 122414529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).