1-[(3-bromophenyl)-quinolin-4-ylmethyl]pyrrolidine-2-carboxylic acid

C21H19BrN2O2 — CID 3528715

IUPAC1-[(3-bromophenyl)-quinolin-4-ylmethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1cccc(Br)c1)c1ccnc2ccccc12
InChIInChI=1S/C21H19BrN2O2/c22-15-6-3-5-14(13-15)20(24-12-4-9-19(24)21(25)26)17-10-11-23-18-8-2-1-7-16(17)18/h1-3,5-8,10-11,13,19-20H,4,9,12H2,(H,25,26)
InChIKeyZKRXFAKSEDMCNO-UHFFFAOYSA-N
MW411.30 g/mol
LogP4.64
Rot. Bonds4

About 1-[(3-bromophenyl)-quinolin-4-ylmethyl]pyrrolidine-2-carboxylic acid

1-[(3-bromophenyl)-quinolin-4-ylmethyl]pyrrolidine-2-carboxylic acid (PubChem CID 3528715) has the molecular formula C21H19BrN2O2 and a molecular weight of 411.30 g/mol. Its IUPAC name is 1-[(3-bromophenyl)-quinolin-4-ylmethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromophenyl)-quinolin-4-ylmethyl]pyrrolidine-2-carboxylic acid
PubChem CID3528715
Molecular FormulaC21H19BrN2O2
Molecular Weight411.30 g/mol
Exact Mass410.06
IUPAC Name1-[(3-bromophenyl)-quinolin-4-ylmethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1cccc(Br)c1)c1ccnc2ccccc12
InChIInChI=1S/C21H19BrN2O2/c22-15-6-3-5-14(13-15)20(24-12-4-9-19(24)21(25)26)17-10-11-23-18-8-2-1-7-16(17)18/h1-3,5-8,10-11,13,19-20H,4,9,12H2,(H,25,26)
InChIKeyZKRXFAKSEDMCNO-UHFFFAOYSA-N
XLogP4.64
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[phenyl(quinolin-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3323580
1-[pyridin-3-yl(quinolin-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3936447
1-[(4-phenylphenyl)-quinolin-4-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3966351
1-[(3-bromophenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
CID 4563543
1-[1,3-benzothiazol-2-yl(quinolin-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3360200
1-[1-benzothiophen-3-yl(quinolin-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 5169014
1-[1-benzothiophen-3-yl-(3-bromophenyl)methyl]piperidine-2-carboxylic acid
CID 5217121
1-[1,3-benzothiazol-2-yl-(3-bromophenyl)methyl]piperidine-2-carboxylic acid
CID 3925536
1-[(5-chloro-2-methoxyphenyl)-quinolin-4-ylmethyl]piperidine-2-carboxylic acid
CID 4002320
1-[naphthalen-1-yl(quinolin-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3945509
1-[(3-bromophenyl)-(3-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid
CID 4579065
1-[(3-bromophenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3911548

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)-quinolin-4-ylmethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3-bromophenyl)-quinolin-4-ylmethyl]pyrrolidine-2-carboxylic acid (CID 3528715) is 1-[(3-bromophenyl)-quinolin-4-ylmethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-bromophenyl)-quinolin-4-ylmethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-bromophenyl)-quinolin-4-ylmethyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(c1cccc(Br)c1)c1ccnc2ccccc12.
What is the InChIKey of 1-[(3-bromophenyl)-quinolin-4-ylmethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZKRXFAKSEDMCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O2/c22-15-6-3-5-14(13-15)20(24-12-4-9-19(24)21(25)26)17-10-11-23-18-8-2-1-7-16(17)18/h1-3,5-8,10-11,13,19-20H,4,9,12H2,(H,25,26).
What are the key properties of 1-[(3-bromophenyl)-quinolin-4-ylmethyl]pyrrolidine-2-carboxylic acid?
1-[(3-bromophenyl)-quinolin-4-ylmethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 411.30 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)-quinolin-4-ylmethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3528715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).