2-[[(3S)-3-[2-(3-methoxyphenyl)-4-pyridinyl]pyrrolidin-1-yl]methyl]benzoic acid

C24H24N2O3 — CID 95125885

IUPAC2-[[(3S)-3-[2-(3-methoxyphenyl)-4-pyridinyl]pyrrolidin-1-yl]methyl]benzoic acid
SMILESCOc1cccc(-c2cc([C@@H]3CCN(Cc4ccccc4C(=O)O)C3)ccn2)c1
InChIInChI=1S/C24H24N2O3/c1-29-21-7-4-6-18(13-21)23-14-17(9-11-25-23)19-10-12-26(15-19)16-20-5-2-3-8-22(20)24(27)28/h2-9,11,13-14,19H,10,12,15-16H2,1H3,(H,27,28)/t19-/m1/s1
InChIKeyDBQDUPCYEMDJJO-LJQANCHMSA-N
MW388.47 g/mol
LogP4.44
Rot. Bonds6

About 2-[[(3S)-3-[2-(3-methoxyphenyl)-4-pyridinyl]pyrrolidin-1-yl]methyl]benzoic acid

2-[[(3S)-3-[2-(3-methoxyphenyl)-4-pyridinyl]pyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 95125885) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-[[(3S)-3-[2-(3-methoxyphenyl)-4-pyridinyl]pyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[(3S)-3-[2-(3-methoxyphenyl)-4-pyridinyl]pyrrolidin-1-yl]methyl]benzoic acid
PubChem CID95125885
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name2-[[(3S)-3-[2-(3-methoxyphenyl)-4-pyridinyl]pyrrolidin-1-yl]methyl]benzoic acid
SMILESCOc1cccc(-c2cc([C@@H]3CCN(Cc4ccccc4C(=O)O)C3)ccn2)c1
InChIInChI=1S/C24H24N2O3/c1-29-21-7-4-6-18(13-21)23-14-17(9-11-25-23)19-10-12-26(15-19)16-20-5-2-3-8-22(20)24(27)28/h2-9,11,13-14,19H,10,12,15-16H2,1H3,(H,27,28)/t19-/m1/s1
InChIKeyDBQDUPCYEMDJJO-LJQANCHMSA-N
XLogP4.44
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3S)-3-[2-(3-acetylphenyl)-4-pyridinyl]pyrrolidin-1-yl]acetic acid
CID 95135293
2-[[2-(3-methoxyphenyl)imidazol-1-yl]methyl]benzoic acid
CID 82560569
1-[3-[4-[1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]-2-pyridinyl]phenyl]ethanone
CID 50963042
[5-[[3-(2-pyridin-3-yl-4-pyridinyl)pyrrolidin-1-yl]methyl]furan-2-yl]methanol
CID 50963081
3-[4-[(3R)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-2-pyridinyl]phenol
CID 95127637
3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-pyridinyl]benzoic acid
CID 175660564
2-[4-(3-methoxyphenyl)piperidin-1-yl]acetic acid
CID 18184335
2-[[2-(3,5-dimethoxyphenyl)imidazol-1-yl]methyl]benzoic acid
CID 82560728
2-[1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]benzoic acid
CID 56910155
2-[(3R)-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]benzoic acid
CID 95725201
3-[4-[(3S)-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]-2-pyridinyl]phenol
CID 95147375
[4-[4-[(3S)-1-[(2-methoxypyrimidin-5-yl)methyl]pyrrolidin-3-yl]-2-pyridinyl]phenyl]methanol
CID 95131742

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-[2-(3-methoxyphenyl)-4-pyridinyl]pyrrolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 2-[[(3S)-3-[2-(3-methoxyphenyl)-4-pyridinyl]pyrrolidin-1-yl]methyl]benzoic acid (CID 95125885) is 2-[[(3S)-3-[2-(3-methoxyphenyl)-4-pyridinyl]pyrrolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[(3S)-3-[2-(3-methoxyphenyl)-4-pyridinyl]pyrrolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[(3S)-3-[2-(3-methoxyphenyl)-4-pyridinyl]pyrrolidin-1-yl]methyl]benzoic acid is COc1cccc(-c2cc([C@@H]3CCN(Cc4ccccc4C(=O)O)C3)ccn2)c1.
What is the InChIKey of 2-[[(3S)-3-[2-(3-methoxyphenyl)-4-pyridinyl]pyrrolidin-1-yl]methyl]benzoic acid?
The InChIKey is DBQDUPCYEMDJJO-LJQANCHMSA-N. The full InChI is InChI=1S/C24H24N2O3/c1-29-21-7-4-6-18(13-21)23-14-17(9-11-25-23)19-10-12-26(15-19)16-20-5-2-3-8-22(20)24(27)28/h2-9,11,13-14,19H,10,12,15-16H2,1H3,(H,27,28)/t19-/m1/s1.
What are the key properties of 2-[[(3S)-3-[2-(3-methoxyphenyl)-4-pyridinyl]pyrrolidin-1-yl]methyl]benzoic acid?
2-[[(3S)-3-[2-(3-methoxyphenyl)-4-pyridinyl]pyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 388.47 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-[2-(3-methoxyphenyl)-4-pyridinyl]pyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 95125885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).