(2S)-1-[4-(5-bromopentoxy)-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde

C18H23BrN2O6 — CID 87591493

IUPAC(2S)-1-[4-(5-bromopentoxy)-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde
SMILESCOc1cc(C(=O)N2CCC[C@H]2C=O)c([N+](=O)[O-])cc1OCCCCCBr
InChIInChI=1S/C18H23BrN2O6/c1-26-16-10-14(18(23)20-8-5-6-13(20)12-22)15(21(24)25)11-17(16)27-9-4-2-3-7-19/h10-13H,2-9H2,1H3/t13-/m0/s1
InChIKeyQYWKONQTRDNPEG-ZDUSSCGKSA-N
MW443.29 g/mol
LogP3.35
Rot. Bonds10

About (2S)-1-[4-(5-bromopentoxy)-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde

(2S)-1-[4-(5-bromopentoxy)-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde (PubChem CID 87591493) has the molecular formula C18H23BrN2O6 and a molecular weight of 443.29 g/mol. Its IUPAC name is (2S)-1-[4-(5-bromopentoxy)-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S)-1-[4-(5-bromopentoxy)-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde
PubChem CID87591493
Molecular FormulaC18H23BrN2O6
Molecular Weight443.29 g/mol
Exact Mass442.07
IUPAC Name(2S)-1-[4-(5-bromopentoxy)-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde
SMILESCOc1cc(C(=O)N2CCC[C@H]2C=O)c([N+](=O)[O-])cc1OCCCCCBr
InChIInChI=1S/C18H23BrN2O6/c1-26-16-10-14(18(23)20-8-5-6-13(20)12-22)15(21(24)25)11-17(16)27-9-4-2-3-7-19/h10-13H,2-9H2,1H3/t13-/m0/s1
InChIKeyQYWKONQTRDNPEG-ZDUSSCGKSA-N
XLogP3.35
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.29
LogP ≤ 53.35
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': 'alkyl_halide', '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-butoxy-5-methoxy-2-nitrobenzoyl)piperidine-2-carbaldehyde
CID 122414529
(2S)-1-[4-(3-bromobutoxy)-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde
CID 87981167
[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[4-(5-bromopentoxy)-5-methoxy-2-nitrophenyl]methanone
CID 46901957
1-(4-hydroxy-5-methoxy-2-nitrobenzoyl)pyrrolidine-2-carbaldehyde
CID 73117320
[4-(7-bromoheptoxy)-5-methoxy-2-nitrophenyl]-[2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone
CID 77259395
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
4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 15329169
(4,5-dimethoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 58757584
methyl 4-[4-[2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate
CID 156578607
methane;methanol;methyl 4-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate;propane
CID 145325726
[4-(2-bromoethoxy)-5-methoxy-2-nitrophenyl]-[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone
CID 67282754
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-(5-bromopentoxy)-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde?
The IUPAC name of (2S)-1-[4-(5-bromopentoxy)-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde (CID 87591493) is (2S)-1-[4-(5-bromopentoxy)-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S)-1-[4-(5-bromopentoxy)-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S)-1-[4-(5-bromopentoxy)-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde is COc1cc(C(=O)N2CCC[C@H]2C=O)c([N+](=O)[O-])cc1OCCCCCBr.
What is the InChIKey of (2S)-1-[4-(5-bromopentoxy)-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde?
The InChIKey is QYWKONQTRDNPEG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23BrN2O6/c1-26-16-10-14(18(23)20-8-5-6-13(20)12-22)15(21(24)25)11-17(16)27-9-4-2-3-7-19/h10-13H,2-9H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-1-[4-(5-bromopentoxy)-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde?
(2S)-1-[4-(5-bromopentoxy)-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde has a molecular weight of 443.29 g/mol, XLogP of 3.35, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(5-bromopentoxy)-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 87591493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).