(2S,5S)-1-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-5-methylpyrrolidine-2-carboxylic acid

C18H21N3O3 — CID 138003268

IUPAC(2S,5S)-1-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-5-methylpyrrolidine-2-carboxylic acid
SMILESCOc1ccccc1-c1ncc(CN2[C@@H](C)CC[C@H]2C(=O)O)cn1
InChIInChI=1S/C18H21N3O3/c1-12-7-8-15(18(22)23)21(12)11-13-9-19-17(20-10-13)14-5-3-4-6-16(14)24-2/h3-6,9-10,12,15H,7-8,11H2,1-2H3,(H,22,23)/t12-,15-/m0/s1
InChIKeyNWGWJJYELJFCNZ-WFASDCNBSA-N
MW327.38 g/mol
LogP2.59
Rot. Bonds5

About (2S,5S)-1-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-5-methylpyrrolidine-2-carboxylic acid

(2S,5S)-1-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-5-methylpyrrolidine-2-carboxylic acid (PubChem CID 138003268) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is (2S,5S)-1-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-5-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5S)-1-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-5-methylpyrrolidine-2-carboxylic acid
PubChem CID138003268
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name(2S,5S)-1-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-5-methylpyrrolidine-2-carboxylic acid
SMILESCOc1ccccc1-c1ncc(CN2[C@@H](C)CC[C@H]2C(=O)O)cn1
InChIInChI=1S/C18H21N3O3/c1-12-7-8-15(18(22)23)21(12)11-13-9-19-17(20-10-13)14-5-3-4-6-16(14)24-2/h3-6,9-10,12,15H,7-8,11H2,1-2H3,(H,22,23)/t12-,15-/m0/s1
InChIKeyNWGWJJYELJFCNZ-WFASDCNBSA-N
XLogP2.59
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,5S)-1-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-5-methylpyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(3R,4R)-1-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-4-methylpiperidine-3,4-diol
CID 133117855
[4-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-1-methylpiperazin-2-yl]methanol
CID 77080984
(8aR)-2-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 99933028
(2S)-1-benzylpyrrolidine-2,5-dicarboxylic acid
CID 175511692
3a-methoxy-1-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 156607692
4-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methylamino]-2,2-dimethylbutanoic acid
CID 122127500
2-(2-methoxyphenyl)-5-methylpyrimidine
CID 155698550
3-(2-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid
CID 117149432
3-(2-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxylic acid
CID 83664545
(3R,4R)-4-hydroxy-1-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid
CID 157011246
(3R,4S)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 133134373
(3S,4R)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70716953

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-1-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-5-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5S)-1-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-5-methylpyrrolidine-2-carboxylic acid (CID 138003268) is (2S,5S)-1-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-5-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5S)-1-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-5-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5S)-1-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-5-methylpyrrolidine-2-carboxylic acid is COc1ccccc1-c1ncc(CN2[C@@H](C)CC[C@H]2C(=O)O)cn1.
What is the InChIKey of (2S,5S)-1-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-5-methylpyrrolidine-2-carboxylic acid?
The InChIKey is NWGWJJYELJFCNZ-WFASDCNBSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-12-7-8-15(18(22)23)21(12)11-13-9-19-17(20-10-13)14-5-3-4-6-16(14)24-2/h3-6,9-10,12,15H,7-8,11H2,1-2H3,(H,22,23)/t12-,15-/m0/s1.
What are the key properties of (2S,5S)-1-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-5-methylpyrrolidine-2-carboxylic acid?
(2S,5S)-1-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-5-methylpyrrolidine-2-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-1-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-5-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 138003268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).