(2S,3S)-1-[2-(4-methylphenoxy)ethyl]-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid

C18H21N3O4 — CID 95598877

IUPAC(2S,3S)-1-[2-(4-methylphenoxy)ethyl]-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1ccc(OCCN2C(=O)C[C@H](C(=O)O)[C@H]2c2cnn(C)c2)cc1
InChIInChI=1S/C18H21N3O4/c1-12-3-5-14(6-4-12)25-8-7-21-16(22)9-15(18(23)24)17(21)13-10-19-20(2)11-13/h3-6,10-11,15,17H,7-9H2,1-2H3,(H,23,24)/t15-,17+/m0/s1
InChIKeyPQBWGCBAEAGQFE-DOTOQJQBSA-N
MW343.38 g/mol
LogP1.78
Rot. Bonds6

About (2S,3S)-1-[2-(4-methylphenoxy)ethyl]-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid

(2S,3S)-1-[2-(4-methylphenoxy)ethyl]-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 95598877) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is (2S,3S)-1-[2-(4-methylphenoxy)ethyl]-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-[2-(4-methylphenoxy)ethyl]-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID95598877
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name(2S,3S)-1-[2-(4-methylphenoxy)ethyl]-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1ccc(OCCN2C(=O)C[C@H](C(=O)O)[C@H]2c2cnn(C)c2)cc1
InChIInChI=1S/C18H21N3O4/c1-12-3-5-14(6-4-12)25-8-7-21-16(22)9-15(18(23)24)17(21)13-10-19-20(2)11-13/h3-6,10-11,15,17H,7-9H2,1-2H3,(H,23,24)/t15-,17+/m0/s1
InChIKeyPQBWGCBAEAGQFE-DOTOQJQBSA-N
XLogP1.78
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R)-2-(1-methylpyrazol-4-yl)-1-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 95763632
(2S,3S)-2-(1-methylpyrazol-4-yl)-5-oxo-1-(2-pyridin-3-ylethyl)pyrrolidine-3-carboxylic acid
CID 95763675
2-(1,3-dimethylpyrazol-4-yl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 83095058
2-(6-methyl-3-pyridinyl)-5-oxo-1-propylpyrrolidine-3-carboxylic acid
CID 104823672
(2S,3R)-1-(2-methoxyethyl)-2-(6-methoxynaphthalen-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 95292042
2-(4-fluorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 63379341
(2S,3S)-1-(3-cyclopentyloxypropyl)-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid
CID 95291380
(3S,4S)-4-methyl-1-[2-(4-methylphenoxy)ethyl]pyrrolidine-3-carboxylic acid
CID 98534348
(2R,3R)-1-[2-(2-fluorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid
CID 95291497
(2R,3S)-2-(1-methylpyrazol-4-yl)-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 95291535
(2R,3R)-2-(1-methylpyrazol-4-yl)-6-oxo-1-(2-pyridin-3-ylethyl)piperidine-3-carboxylic acid
CID 95763670
(2S,3R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid
CID 95291470

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[2-(4-methylphenoxy)ethyl]-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-1-[2-(4-methylphenoxy)ethyl]-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid (CID 95598877) is (2S,3S)-1-[2-(4-methylphenoxy)ethyl]-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-[2-(4-methylphenoxy)ethyl]-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-1-[2-(4-methylphenoxy)ethyl]-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid is Cc1ccc(OCCN2C(=O)C[C@H](C(=O)O)[C@H]2c2cnn(C)c2)cc1.
What is the InChIKey of (2S,3S)-1-[2-(4-methylphenoxy)ethyl]-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is PQBWGCBAEAGQFE-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-12-3-5-14(6-4-12)25-8-7-21-16(22)9-15(18(23)24)17(21)13-10-19-20(2)11-13/h3-6,10-11,15,17H,7-9H2,1-2H3,(H,23,24)/t15-,17+/m0/s1.
What are the key properties of (2S,3S)-1-[2-(4-methylphenoxy)ethyl]-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid?
(2S,3S)-1-[2-(4-methylphenoxy)ethyl]-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 343.38 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[2-(4-methylphenoxy)ethyl]-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 95598877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).