1-[(2-bromophenyl)-naphthalen-2-ylmethyl]pyrrolidine-2-carboxylic acid

C22H20BrNO2 — CID 4216050

IUPAC1-[(2-bromophenyl)-naphthalen-2-ylmethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1ccc2ccccc2c1)c1ccccc1Br
InChIInChI=1S/C22H20BrNO2/c23-19-9-4-3-8-18(19)21(24-13-5-10-20(24)22(25)26)17-12-11-15-6-1-2-7-16(15)14-17/h1-4,6-9,11-12,14,20-21H,5,10,13H2,(H,25,26)
InChIKeyBNLWVPQNIUHYCC-UHFFFAOYSA-N
MW410.31 g/mol
LogP5.24
Rot. Bonds4

About 1-[(2-bromophenyl)-naphthalen-2-ylmethyl]pyrrolidine-2-carboxylic acid

1-[(2-bromophenyl)-naphthalen-2-ylmethyl]pyrrolidine-2-carboxylic acid (PubChem CID 4216050) has the molecular formula C22H20BrNO2 and a molecular weight of 410.31 g/mol. Its IUPAC name is 1-[(2-bromophenyl)-naphthalen-2-ylmethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromophenyl)-naphthalen-2-ylmethyl]pyrrolidine-2-carboxylic acid
PubChem CID4216050
Molecular FormulaC22H20BrNO2
Molecular Weight410.31 g/mol
Exact Mass409.07
IUPAC Name1-[(2-bromophenyl)-naphthalen-2-ylmethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1ccc2ccccc2c1)c1ccccc1Br
InChIInChI=1S/C22H20BrNO2/c23-19-9-4-3-8-18(19)21(24-13-5-10-20(24)22(25)26)17-12-11-15-6-1-2-7-16(15)14-17/h1-4,6-9,11-12,14,20-21H,5,10,13H2,(H,25,26)
InChIKeyBNLWVPQNIUHYCC-UHFFFAOYSA-N
XLogP5.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.31
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-bromophenyl)-(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4005342
1-[(2-bromophenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 4645685
1-[(2-bromophenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 4539398
1-[(2-bromophenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
CID 3481249
1-[(2,5-dimethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-2-carboxylic acid
CID 5040339
1-[(2-bromophenyl)-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4579342
1-[(3,4-diethoxyphenyl)-naphthalen-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3593709
1-[(5-chloro-2-methoxyphenyl)-naphthalen-2-ylmethyl]piperidine-2-carboxylic acid
CID 5129881
1-[(2-bromophenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5031430
1-[(3-bromophenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
CID 4563543
1-[naphthalen-2-yl-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3644100
1-[isoquinolin-6-yl(naphthalen-1-yl)methyl]piperidine-2-carboxylic acid
CID 3665581

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)-naphthalen-2-ylmethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2-bromophenyl)-naphthalen-2-ylmethyl]pyrrolidine-2-carboxylic acid (CID 4216050) is 1-[(2-bromophenyl)-naphthalen-2-ylmethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-bromophenyl)-naphthalen-2-ylmethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2-bromophenyl)-naphthalen-2-ylmethyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(c1ccc2ccccc2c1)c1ccccc1Br.
What is the InChIKey of 1-[(2-bromophenyl)-naphthalen-2-ylmethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BNLWVPQNIUHYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrNO2/c23-19-9-4-3-8-18(19)21(24-13-5-10-20(24)22(25)26)17-12-11-15-6-1-2-7-16(15)14-17/h1-4,6-9,11-12,14,20-21H,5,10,13H2,(H,25,26).
What are the key properties of 1-[(2-bromophenyl)-naphthalen-2-ylmethyl]pyrrolidine-2-carboxylic acid?
1-[(2-bromophenyl)-naphthalen-2-ylmethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 410.31 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)-naphthalen-2-ylmethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 4216050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).