ethyl 2-[(2S)-2-[[2-(3-chloro-4-fluorophenyl)phenyl]carbamoyloxymethyl]-1-methylpyrrolidin-1-ium-1-yl]acetate bromide

C23H27BrClFN2O4 — CID 170649843

IUPACethyl 2-[(2S)-2-[[2-(3-chloro-4-fluorophenyl)phenyl]carbamoyloxymethyl]-1-methylpyrrolidin-1-ium-1-yl]acetate bromide
SMILESCCOC(=O)C[N+]1(C)CCC[C@H]1COC(=O)Nc1ccccc1-c1ccc(F)c(Cl)c1.[Br-]
InChIInChI=1S/C23H26ClFN2O4.BrH/c1-3-30-22(28)14-27(2)12-6-7-17(27)15-31-23(29)26-21-9-5-4-8-18(21)16-10-11-20(25)19(24)13-16;/h4-5,8-11,13,17H,3,6-7,12,14-15H2,1-2H3;1H/t17-,27?;/m0./s1
InChIKeyUMIJUWUVUCLNFP-QZUYNODXSA-N
MW529.83 g/mol
LogP1.87
Rot. Bonds7

About ethyl 2-[(2S)-2-[[2-(3-chloro-4-fluorophenyl)phenyl]carbamoyloxymethyl]-1-methylpyrrolidin-1-ium-1-yl]acetate bromide

ethyl 2-[(2S)-2-[[2-(3-chloro-4-fluorophenyl)phenyl]carbamoyloxymethyl]-1-methylpyrrolidin-1-ium-1-yl]acetate bromide (PubChem CID 170649843) has the molecular formula C23H27BrClFN2O4 and a molecular weight of 529.83 g/mol. Its IUPAC name is ethyl 2-[(2S)-2-[[2-(3-chloro-4-fluorophenyl)phenyl]carbamoyloxymethyl]-1-methylpyrrolidin-1-ium-1-yl]acetate bromide.

Molecular Properties

Compound Nameethyl 2-[(2S)-2-[[2-(3-chloro-4-fluorophenyl)phenyl]carbamoyloxymethyl]-1-methylpyrrolidin-1-ium-1-yl]acetate bromide
PubChem CID170649843
Molecular FormulaC23H27BrClFN2O4
Molecular Weight529.83 g/mol
Exact Mass528.08
IUPAC Nameethyl 2-[(2S)-2-[[2-(3-chloro-4-fluorophenyl)phenyl]carbamoyloxymethyl]-1-methylpyrrolidin-1-ium-1-yl]acetate bromide
SMILESCCOC(=O)C[N+]1(C)CCC[C@H]1COC(=O)Nc1ccccc1-c1ccc(F)c(Cl)c1.[Br-]
InChIInChI=1S/C23H26ClFN2O4.BrH/c1-3-30-22(28)14-27(2)12-6-7-17(27)15-31-23(29)26-21-9-5-4-8-18(21)16-10-11-20(25)19(24)13-16;/h4-5,8-11,13,17H,3,6-7,12,14-15H2,1-2H3;1H/t17-,27?;/m0./s1
InChIKeyUMIJUWUVUCLNFP-QZUYNODXSA-N
XLogP1.87
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.83
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(3R)-1-ethylpyrrolidin-3-yl]methyl N-[2-(3-chloro-4-fluorophenyl)phenyl]carbamate
CID 121425475
(1-propan-2-ylpyrrolidin-3-yl)methyl N-[2-(3-chloro-4-fluorophenyl)phenyl]carbamate
CID 144785480
(2R)-2-tert-butyl-3-[[2-(3-chloro-4-fluorophenyl)phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylic acid
CID 121411301
2-[[4-[[2-(3-chloro-4-fluorophenyl)-3-fluorophenyl]carbamoyloxymethyl]cyclohexyl]methoxy]acetic acid
CID 140562491
acetic acid;9H-fluoren-9-ylmethyl N-(2-phenylphenyl)carbamate
CID 66925363
[2-(3-chloro-4-fluorophenyl)-4-methylphenyl]carbamoyl 2,2,2-trifluoroacetate
CID 87779755
[(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate
CID 121425501
ethyl N-[2-(7,8-difluoro-4-oxo-1H-quinolin-2-yl)phenyl]carbamate
CID 123863775
[2-(3-chloro-4-fluorophenyl)-5-methylphenyl]carbamoyl 2,2,2-trifluoroacetate
CID 87780298
[2-(3-chloro-4-fluorophenyl)-5-methylphenyl]carbamic acid
CID 69312478
9H-fluoren-9-ylmethyl N-(2,4,5-trimethylphenyl)carbamate
CID 143777566
9H-fluoren-9-ylmethyl N-(4-chlorophenyl)carbamate
CID 12841540

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-2-[[2-(3-chloro-4-fluorophenyl)phenyl]carbamoyloxymethyl]-1-methylpyrrolidin-1-ium-1-yl]acetate bromide?
The IUPAC name of ethyl 2-[(2S)-2-[[2-(3-chloro-4-fluorophenyl)phenyl]carbamoyloxymethyl]-1-methylpyrrolidin-1-ium-1-yl]acetate bromide (CID 170649843) is ethyl 2-[(2S)-2-[[2-(3-chloro-4-fluorophenyl)phenyl]carbamoyloxymethyl]-1-methylpyrrolidin-1-ium-1-yl]acetate bromide.
What is the SMILES notation for ethyl 2-[(2S)-2-[[2-(3-chloro-4-fluorophenyl)phenyl]carbamoyloxymethyl]-1-methylpyrrolidin-1-ium-1-yl]acetate bromide?
The canonical SMILES for ethyl 2-[(2S)-2-[[2-(3-chloro-4-fluorophenyl)phenyl]carbamoyloxymethyl]-1-methylpyrrolidin-1-ium-1-yl]acetate bromide is CCOC(=O)C[N+]1(C)CCC[C@H]1COC(=O)Nc1ccccc1-c1ccc(F)c(Cl)c1.[Br-].
What is the InChIKey of ethyl 2-[(2S)-2-[[2-(3-chloro-4-fluorophenyl)phenyl]carbamoyloxymethyl]-1-methylpyrrolidin-1-ium-1-yl]acetate bromide?
The InChIKey is UMIJUWUVUCLNFP-QZUYNODXSA-N. The full InChI is InChI=1S/C23H26ClFN2O4.BrH/c1-3-30-22(28)14-27(2)12-6-7-17(27)15-31-23(29)26-21-9-5-4-8-18(21)16-10-11-20(25)19(24)13-16;/h4-5,8-11,13,17H,3,6-7,12,14-15H2,1-2H3;1H/t17-,27?;/m0./s1.
What are the key properties of ethyl 2-[(2S)-2-[[2-(3-chloro-4-fluorophenyl)phenyl]carbamoyloxymethyl]-1-methylpyrrolidin-1-ium-1-yl]acetate bromide?
ethyl 2-[(2S)-2-[[2-(3-chloro-4-fluorophenyl)phenyl]carbamoyloxymethyl]-1-methylpyrrolidin-1-ium-1-yl]acetate bromide has a molecular weight of 529.83 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-2-[[2-(3-chloro-4-fluorophenyl)phenyl]carbamoyloxymethyl]-1-methylpyrrolidin-1-ium-1-yl]acetate bromide is sourced from PubChem (CID 170649843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).