(2R)-1-[(4-bromo-2,6-dichlorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid

C12H11BrCl2N2O3 — CID 78922849

IUPAC(2R)-1-[(4-bromo-2,6-dichlorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1C(=O)Nc1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C12H11BrCl2N2O3/c13-6-4-7(14)10(8(15)5-6)16-12(20)17-3-1-2-9(17)11(18)19/h4-5,9H,1-3H2,(H,16,20)(H,18,19)/t9-/m1/s1
InChIKeyMDTIILYSOYCCJF-SECBINFHSA-N
MW382.04 g/mol
LogP3.84
Rot. Bonds2

About (2R)-1-[(4-bromo-2,6-dichlorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[(4-bromo-2,6-dichlorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 78922849) has the molecular formula C12H11BrCl2N2O3 and a molecular weight of 382.04 g/mol. Its IUPAC name is (2R)-1-[(4-bromo-2,6-dichlorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(4-bromo-2,6-dichlorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID78922849
Molecular FormulaC12H11BrCl2N2O3
Molecular Weight382.04 g/mol
Exact Mass379.93
IUPAC Name(2R)-1-[(4-bromo-2,6-dichlorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1C(=O)Nc1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C12H11BrCl2N2O3/c13-6-4-7(14)10(8(15)5-6)16-12(20)17-3-1-2-9(17)11(18)19/h4-5,9H,1-3H2,(H,16,20)(H,18,19)/t9-/m1/s1
InChIKeyMDTIILYSOYCCJF-SECBINFHSA-N
XLogP3.84
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.04
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-bromo-2,6-dichlorophenyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79376609
1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 107576464
(2S)-1-[(3,4-dichlorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61137254
1-[(3-bromophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61191507
1-[(4-bromo-3-chlorophenyl)carbamoyl]azepane-2-carboxylic acid
CID 107614585
(2S)-1-[(3,5-dimethylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 40639332
1-[(3,5-dichlorophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 61185284
1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 107576495
(2R)-1-[(3,4-dichlorophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 79034954
1-[(2,4-dichlorophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 61183509
1-[(3,5-difluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61189559
1-[(3-bromo-4-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 63334627

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4-bromo-2,6-dichlorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[(4-bromo-2,6-dichlorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid (CID 78922849) is (2R)-1-[(4-bromo-2,6-dichlorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(4-bromo-2,6-dichlorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(4-bromo-2,6-dichlorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@H]1CCCN1C(=O)Nc1c(Cl)cc(Br)cc1Cl.
What is the InChIKey of (2R)-1-[(4-bromo-2,6-dichlorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MDTIILYSOYCCJF-SECBINFHSA-N. The full InChI is InChI=1S/C12H11BrCl2N2O3/c13-6-4-7(14)10(8(15)5-6)16-12(20)17-3-1-2-9(17)11(18)19/h4-5,9H,1-3H2,(H,16,20)(H,18,19)/t9-/m1/s1.
What are the key properties of (2R)-1-[(4-bromo-2,6-dichlorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[(4-bromo-2,6-dichlorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 382.04 g/mol, XLogP of 3.84, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(4-bromo-2,6-dichlorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 78922849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).