(2S)-1-[4-(3-bromobutoxy)-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde

C17H21BrN2O6 — CID 87981167

IUPAC(2S)-1-[4-(3-bromobutoxy)-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde
SMILESCOc1cc(C(=O)N2CCC[C@H]2C=O)c([N+](=O)[O-])cc1OCCC(C)Br
InChIInChI=1S/C17H21BrN2O6/c1-11(18)5-7-26-16-9-14(20(23)24)13(8-15(16)25-2)17(22)19-6-3-4-12(19)10-21/h8-12H,3-7H2,1-2H3/t11?,12-/m0/s1
InChIKeyCUJIPBGTQCXPMG-KIYNQFGBSA-N
MW429.27 g/mol
LogP2.96
Rot. Bonds8

About (2S)-1-[4-(3-bromobutoxy)-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde

(2S)-1-[4-(3-bromobutoxy)-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde (PubChem CID 87981167) has the molecular formula C17H21BrN2O6 and a molecular weight of 429.27 g/mol. Its IUPAC name is (2S)-1-[4-(3-bromobutoxy)-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S)-1-[4-(3-bromobutoxy)-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde
PubChem CID87981167
Molecular FormulaC17H21BrN2O6
Molecular Weight429.27 g/mol
Exact Mass428.06
IUPAC Name(2S)-1-[4-(3-bromobutoxy)-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde
SMILESCOc1cc(C(=O)N2CCC[C@H]2C=O)c([N+](=O)[O-])cc1OCCC(C)Br
InChIInChI=1S/C17H21BrN2O6/c1-11(18)5-7-26-16-9-14(20(23)24)13(8-15(16)25-2)17(22)19-6-3-4-12(19)10-21/h8-12H,3-7H2,1-2H3/t11?,12-/m0/s1
InChIKeyCUJIPBGTQCXPMG-KIYNQFGBSA-N
XLogP2.96
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.27
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-(5-bromopentoxy)-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde
CID 87591493
(2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)piperidine-2-carbaldehyde
CID 122414529
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
(4,5-dimethoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 58757584
[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[4-(5-bromopentoxy)-5-methoxy-2-nitrophenyl]methanone
CID 46901957
2-[4-[(2S)-2-formylpyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]-N-pyren-1-ylacetamide
CID 87989223
4-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoic acid
CID 10505106
[4-(2-bromoethoxy)-5-methoxy-2-nitrophenyl]-[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone
CID 67282754
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-(7-bromoheptoxy)-5-methoxy-2-nitrophenyl]-[2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone
CID 77259395

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(3-bromobutoxy)-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde?
The IUPAC name of (2S)-1-[4-(3-bromobutoxy)-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde (CID 87981167) is (2S)-1-[4-(3-bromobutoxy)-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S)-1-[4-(3-bromobutoxy)-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S)-1-[4-(3-bromobutoxy)-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde is COc1cc(C(=O)N2CCC[C@H]2C=O)c([N+](=O)[O-])cc1OCCC(C)Br.
What is the InChIKey of (2S)-1-[4-(3-bromobutoxy)-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde?
The InChIKey is CUJIPBGTQCXPMG-KIYNQFGBSA-N. The full InChI is InChI=1S/C17H21BrN2O6/c1-11(18)5-7-26-16-9-14(20(23)24)13(8-15(16)25-2)17(22)19-6-3-4-12(19)10-21/h8-12H,3-7H2,1-2H3/t11?,12-/m0/s1.
What are the key properties of (2S)-1-[4-(3-bromobutoxy)-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde?
(2S)-1-[4-(3-bromobutoxy)-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde has a molecular weight of 429.27 g/mol, XLogP of 2.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(3-bromobutoxy)-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 87981167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).