1-[(2-bromophenyl)-(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

C19H19BrFNO3 — CID 4005342

IUPAC1-[(2-bromophenyl)-(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(c2ccccc2Br)N2CCCC2C(=O)O)cc1F
InChIInChI=1S/C19H19BrFNO3/c1-25-17-9-8-12(11-15(17)21)18(13-5-2-3-6-14(13)20)22-10-4-7-16(22)19(23)24/h2-3,5-6,8-9,11,16,18H,4,7,10H2,1H3,(H,23,24)
InChIKeyUXMDZZDUEJXXRO-UHFFFAOYSA-N
MW408.27 g/mol
LogP4.24
Rot. Bonds5

About 1-[(2-bromophenyl)-(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

1-[(2-bromophenyl)-(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 4005342) has the molecular formula C19H19BrFNO3 and a molecular weight of 408.27 g/mol. Its IUPAC name is 1-[(2-bromophenyl)-(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromophenyl)-(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID4005342
Molecular FormulaC19H19BrFNO3
Molecular Weight408.27 g/mol
Exact Mass407.05
IUPAC Name1-[(2-bromophenyl)-(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(c2ccccc2Br)N2CCCC2C(=O)O)cc1F
InChIInChI=1S/C19H19BrFNO3/c1-25-17-9-8-12(11-15(17)21)18(13-5-2-3-6-14(13)20)22-10-4-7-16(22)19(23)24/h2-3,5-6,8-9,11,16,18H,4,7,10H2,1H3,(H,23,24)
InChIKeyUXMDZZDUEJXXRO-UHFFFAOYSA-N
XLogP4.24
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.27
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3926081
1-[(3-fluoro-4-methoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid
CID 4202858
1-[(2-bromophenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5031430
1-[(2,4-dimethoxyphenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3928362
1-[(3-fluoro-4-methoxyphenyl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 4298057
1-[(2-bromophenyl)-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4579342
1-[(2-bromophenyl)-naphthalen-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4216050
(2S)-1-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 110838452
1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4029516
1-[(2-chlorophenyl)-(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4600263
1-[(2-bromophenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 4539398
1-[(2-bromophenyl)-(2,6-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4683432

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)-(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2-bromophenyl)-(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 4005342) is 1-[(2-bromophenyl)-(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-bromophenyl)-(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2-bromophenyl)-(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is COc1ccc(C(c2ccccc2Br)N2CCCC2C(=O)O)cc1F.
What is the InChIKey of 1-[(2-bromophenyl)-(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UXMDZZDUEJXXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFNO3/c1-25-17-9-8-12(11-15(17)21)18(13-5-2-3-6-14(13)20)22-10-4-7-16(22)19(23)24/h2-3,5-6,8-9,11,16,18H,4,7,10H2,1H3,(H,23,24).
What are the key properties of 1-[(2-bromophenyl)-(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(2-bromophenyl)-(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 408.27 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)-(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 4005342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).