3-[[(3S)-1-(2-methoxypyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid

C19H20N2O4 — CID 95727206

IUPAC3-[[(3S)-1-(2-methoxypyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
SMILESCOc1ncccc1C(=O)N1CC[C@H](Cc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C19H20N2O4/c1-25-17-16(6-3-8-20-17)18(22)21-9-7-14(12-21)10-13-4-2-5-15(11-13)19(23)24/h2-6,8,11,14H,7,9-10,12H2,1H3,(H,23,24)/t14-/m1/s1
InChIKeyTWEKDHZJWKVULJ-CQSZACIVSA-N
MW340.38 g/mol
LogP2.49
Rot. Bonds5

About 3-[[(3S)-1-(2-methoxypyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid

3-[[(3S)-1-(2-methoxypyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid (PubChem CID 95727206) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-[[(3S)-1-(2-methoxypyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(3S)-1-(2-methoxypyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
PubChem CID95727206
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name3-[[(3S)-1-(2-methoxypyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
SMILESCOc1ncccc1C(=O)N1CC[C@H](Cc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C19H20N2O4/c1-25-17-16(6-3-8-20-17)18(22)21-9-7-14(12-21)10-13-4-2-5-15(11-13)19(23)24/h2-6,8,11,14H,7,9-10,12H2,1H3,(H,23,24)/t14-/m1/s1
InChIKeyTWEKDHZJWKVULJ-CQSZACIVSA-N
XLogP2.49
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(2-chloroethyl)pyrrolidin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 114801254
(2-methoxy-3-pyridinyl)-[(3R)-3-(quinolin-5-ylmethyl)piperidin-1-yl]methanone
CID 124982563
[3-(bromomethyl)piperidin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 80660116
(2-methoxy-3-pyridinyl)-[(3S)-3-(quinolin-8-ylmethyl)piperidin-1-yl]methanone
CID 125000469
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 114960651
(2-methoxy-3-pyridinyl)-[4-(quinolin-4-ylmethyl)piperidin-1-yl]methanone
CID 110090461
(4-amino-3-ethylpiperidin-1-yl)-(2-methoxy-3-pyridinyl)methanone
CID 81458525
(2-methoxy-3-pyridinyl)-(4-methylpiperidin-1-yl)methanone
CID 110849089
3-[(1-butanoylpyrrolidin-3-yl)methyl]benzoic acid
CID 56904595
3-[[1-(3H-benzimidazole-5-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 56886998
3-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 42101690
3-[[1-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide
CID 56896634

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1-(2-methoxypyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid?
The IUPAC name of 3-[[(3S)-1-(2-methoxypyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid (CID 95727206) is 3-[[(3S)-1-(2-methoxypyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[(3S)-1-(2-methoxypyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[(3S)-1-(2-methoxypyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid is COc1ncccc1C(=O)N1CC[C@H](Cc2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[[(3S)-1-(2-methoxypyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid?
The InChIKey is TWEKDHZJWKVULJ-CQSZACIVSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-25-17-16(6-3-8-20-17)18(22)21-9-7-14(12-21)10-13-4-2-5-15(11-13)19(23)24/h2-6,8,11,14H,7,9-10,12H2,1H3,(H,23,24)/t14-/m1/s1.
What are the key properties of 3-[[(3S)-1-(2-methoxypyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid?
3-[[(3S)-1-(2-methoxypyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid has a molecular weight of 340.38 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1-(2-methoxypyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 95727206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).