1-[(2-bromo-4-chlorophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid

C14H17BrClNO2 — CID 83079591

IUPAC1-[(2-bromo-4-chlorophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1Cc1ccc(Cl)cc1Br
InChIInChI=1S/C14H17BrClNO2/c1-2-14(13(18)19)6-3-7-17(14)9-10-4-5-11(16)8-12(10)15/h4-5,8H,2-3,6-7,9H2,1H3,(H,18,19)
InChIKeyDPBQWCROMMKRMK-UHFFFAOYSA-N
MW346.65 g/mol
LogP3.93
Rot. Bonds4

About 1-[(2-bromo-4-chlorophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid

1-[(2-bromo-4-chlorophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid (PubChem CID 83079591) has the molecular formula C14H17BrClNO2 and a molecular weight of 346.65 g/mol. Its IUPAC name is 1-[(2-bromo-4-chlorophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromo-4-chlorophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
PubChem CID83079591
Molecular FormulaC14H17BrClNO2
Molecular Weight346.65 g/mol
Exact Mass345.01
IUPAC Name1-[(2-bromo-4-chlorophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1Cc1ccc(Cl)cc1Br
InChIInChI=1S/C14H17BrClNO2/c1-2-14(13(18)19)6-3-7-17(14)9-10-4-5-11(16)8-12(10)15/h4-5,8H,2-3,6-7,9H2,1H3,(H,18,19)
InChIKeyDPBQWCROMMKRMK-UHFFFAOYSA-N
XLogP3.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.65
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-bromo-4-fluorophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83080284
1-[(4-bromo-2-nitrophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 114382098
1-[(3-bromofuran-2-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 106889586
1-benzyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83070927
1-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 114489125
1-[(3-bromo-4-methoxyphenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83079736
1-[[4-(dimethylamino)phenyl]methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83080124
1-(2-bromo-4-chlorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 107987017
1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83064518
1-[(2-bromo-5-chlorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid
CID 66155501
1-[(2-chloro-6-methoxyphenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 104819008
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83064368

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-chlorophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2-bromo-4-chlorophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid (CID 83079591) is 1-[(2-bromo-4-chlorophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-bromo-4-chlorophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2-bromo-4-chlorophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1Cc1ccc(Cl)cc1Br.
What is the InChIKey of 1-[(2-bromo-4-chlorophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid?
The InChIKey is DPBQWCROMMKRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO2/c1-2-14(13(18)19)6-3-7-17(14)9-10-4-5-11(16)8-12(10)15/h4-5,8H,2-3,6-7,9H2,1H3,(H,18,19).
What are the key properties of 1-[(2-bromo-4-chlorophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid?
1-[(2-bromo-4-chlorophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid has a molecular weight of 346.65 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4-chlorophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83079591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).