(2R,3S)-2-(1-tert-butylpyrazol-4-yl)-5-oxo-1-(thiophen-3-ylmethyl)pyrrolidine-3-carboxylic acid

C17H21N3O3S — CID 95763684

IUPAC(2R,3S)-2-(1-tert-butylpyrazol-4-yl)-5-oxo-1-(thiophen-3-ylmethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)n1cc([C@H]2[C@@H](C(=O)O)CC(=O)N2Cc2ccsc2)cn1
InChIInChI=1S/C17H21N3O3S/c1-17(2,3)20-9-12(7-18-20)15-13(16(22)23)6-14(21)19(15)8-11-4-5-24-10-11/h4-5,7,9-10,13,15H,6,8H2,1-3H3,(H,22,23)/t13-,15-/m0/s1
InChIKeyGNXKURPOTONJSQ-ZFWWWQNUSA-N
MW347.44 g/mol
LogP2.87
Rot. Bonds4

About (2R,3S)-2-(1-tert-butylpyrazol-4-yl)-5-oxo-1-(thiophen-3-ylmethyl)pyrrolidine-3-carboxylic acid

(2R,3S)-2-(1-tert-butylpyrazol-4-yl)-5-oxo-1-(thiophen-3-ylmethyl)pyrrolidine-3-carboxylic acid (PubChem CID 95763684) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is (2R,3S)-2-(1-tert-butylpyrazol-4-yl)-5-oxo-1-(thiophen-3-ylmethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-2-(1-tert-butylpyrazol-4-yl)-5-oxo-1-(thiophen-3-ylmethyl)pyrrolidine-3-carboxylic acid
PubChem CID95763684
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name(2R,3S)-2-(1-tert-butylpyrazol-4-yl)-5-oxo-1-(thiophen-3-ylmethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)n1cc([C@H]2[C@@H](C(=O)O)CC(=O)N2Cc2ccsc2)cn1
InChIInChI=1S/C17H21N3O3S/c1-17(2,3)20-9-12(7-18-20)15-13(16(22)23)6-14(21)19(15)8-11-4-5-24-10-11/h4-5,7,9-10,13,15H,6,8H2,1-3H3,(H,22,23)/t13-,15-/m0/s1
InChIKeyGNXKURPOTONJSQ-ZFWWWQNUSA-N
XLogP2.87
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R)-2-(1-tert-butylpyrazol-4-yl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid
CID 95337493
(2S,3R)-2-(1-methylpyrazol-4-yl)-6-oxo-1-(thiophen-3-ylmethyl)piperidine-3-carboxylic acid
CID 95321612
(2R,3R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-oxo-2-thiophen-3-ylpyrrolidine-3-carboxylic acid
CID 95332145
1-benzyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 4025878
(2S,3S)-2-(1-methylpyrazol-4-yl)-5-oxo-1-(2-pyridin-3-ylethyl)pyrrolidine-3-carboxylic acid
CID 95763675
(2R,3R)-2-(4-fluoro-2-methylphenyl)-6-oxo-1-(thiophen-3-ylmethyl)piperidine-3-carboxylic acid
CID 95341601
(2R,3R)-2-(1-methylpyrazol-4-yl)-1-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 95763632
1-ethyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 13361997
(2S,3S)-1-ethyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 17036709
(2S,3S)-1-[2-(4-methylphenoxy)ethyl]-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 95598877
2-(6-methyl-3-pyridinyl)-5-oxo-1-propylpyrrolidine-3-carboxylic acid
CID 104823672
(2S,3S)-N,1-dimethyl-2-(1-methylpyrazol-4-yl)-6-oxo-N-(thiophen-3-ylmethyl)piperidine-3-carboxamide
CID 95769919

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(1-tert-butylpyrazol-4-yl)-5-oxo-1-(thiophen-3-ylmethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3S)-2-(1-tert-butylpyrazol-4-yl)-5-oxo-1-(thiophen-3-ylmethyl)pyrrolidine-3-carboxylic acid (CID 95763684) is (2R,3S)-2-(1-tert-butylpyrazol-4-yl)-5-oxo-1-(thiophen-3-ylmethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3S)-2-(1-tert-butylpyrazol-4-yl)-5-oxo-1-(thiophen-3-ylmethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3S)-2-(1-tert-butylpyrazol-4-yl)-5-oxo-1-(thiophen-3-ylmethyl)pyrrolidine-3-carboxylic acid is CC(C)(C)n1cc([C@H]2[C@@H](C(=O)O)CC(=O)N2Cc2ccsc2)cn1.
What is the InChIKey of (2R,3S)-2-(1-tert-butylpyrazol-4-yl)-5-oxo-1-(thiophen-3-ylmethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GNXKURPOTONJSQ-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-17(2,3)20-9-12(7-18-20)15-13(16(22)23)6-14(21)19(15)8-11-4-5-24-10-11/h4-5,7,9-10,13,15H,6,8H2,1-3H3,(H,22,23)/t13-,15-/m0/s1.
What are the key properties of (2R,3S)-2-(1-tert-butylpyrazol-4-yl)-5-oxo-1-(thiophen-3-ylmethyl)pyrrolidine-3-carboxylic acid?
(2R,3S)-2-(1-tert-butylpyrazol-4-yl)-5-oxo-1-(thiophen-3-ylmethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 347.44 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(1-tert-butylpyrazol-4-yl)-5-oxo-1-(thiophen-3-ylmethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 95763684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).