1-[(3-fluorophenyl)-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

C25H24FNO3 — CID 4011460

IUPAC1-[(3-fluorophenyl)-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1cccc(F)c1)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C25H24FNO3/c26-21-11-4-9-19(15-21)24(27-14-6-13-23(27)25(28)29)20-10-5-12-22(16-20)30-17-18-7-2-1-3-8-18/h1-5,7-12,15-16,23-24H,6,13-14,17H2,(H,28,29)
InChIKeyOPHOUQQGBDYNBS-UHFFFAOYSA-N
MW405.47 g/mol
LogP5.04
Rot. Bonds7

About 1-[(3-fluorophenyl)-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

1-[(3-fluorophenyl)-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 4011460) has the molecular formula C25H24FNO3 and a molecular weight of 405.47 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-fluorophenyl)-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID4011460
Molecular FormulaC25H24FNO3
Molecular Weight405.47 g/mol
Exact Mass405.17
IUPAC Name1-[(3-fluorophenyl)-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1cccc(F)c1)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C25H24FNO3/c26-21-11-4-9-19(15-21)24(27-14-6-13-23(27)25(28)29)20-10-5-12-22(16-20)30-17-18-7-2-1-3-8-18/h1-5,7-12,15-16,23-24H,6,13-14,17H2,(H,28,29)
InChIKeyOPHOUQQGBDYNBS-UHFFFAOYSA-N
XLogP5.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.47
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[naphthalen-2-yl-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3644100
1-[(3-phenylmethoxyphenyl)-pyridin-2-ylmethyl]piperidine-2-carboxylic acid
CID 3911315
1-[1-benzothiophen-2-yl-(3-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5133728
1-[(3-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3971301
1-[(2-ethoxyphenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5196306
1-[(4-chlorophenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3631454
1-[(3-fluorophenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3671648
1-[(3-fluorophenyl)-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4539396
1-[(3-fluorophenyl)-quinolin-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3886985
1-[1-(3-phenylmethoxyphenyl)pentyl]piperidine-2-carboxylic acid
CID 4588574
1-[(4-ethoxy-3-methoxyphenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4213777
1-[(4-fluorophenyl)-(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5161251

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3-fluorophenyl)-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 4011460) is 1-[(3-fluorophenyl)-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-fluorophenyl)-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-fluorophenyl)-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(c1cccc(F)c1)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of 1-[(3-fluorophenyl)-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OPHOUQQGBDYNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO3/c26-21-11-4-9-19(15-21)24(27-14-6-13-23(27)25(28)29)20-10-5-12-22(16-20)30-17-18-7-2-1-3-8-18/h1-5,7-12,15-16,23-24H,6,13-14,17H2,(H,28,29).
What are the key properties of 1-[(3-fluorophenyl)-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(3-fluorophenyl)-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 405.47 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 4011460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).