2-[3-[[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]pyrazol-1-yl]acetic acid

C18H20N4O4 — CID 125152670

IUPAC2-[3-[[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]pyrazol-1-yl]acetic acid
SMILESC[C@@H](c1ccccc1)N1C[C@H](C(=O)Nc2ccn(CC(=O)O)n2)CC1=O
InChIInChI=1S/C18H20N4O4/c1-12(13-5-3-2-4-6-13)22-10-14(9-16(22)23)18(26)19-15-7-8-21(20-15)11-17(24)25/h2-8,12,14H,9-11H2,1H3,(H,24,25)(H,19,20,26)/t12-,14+/m0/s1
InChIKeyPUVUUBRKCCRSOF-GXTWGEPZSA-N
MW356.38 g/mol
LogP1.52
Rot. Bonds6

About 2-[3-[[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]pyrazol-1-yl]acetic acid

2-[3-[[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]pyrazol-1-yl]acetic acid (PubChem CID 125152670) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is 2-[3-[[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]pyrazol-1-yl]acetic acid
PubChem CID125152670
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name2-[3-[[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]pyrazol-1-yl]acetic acid
SMILESC[C@@H](c1ccccc1)N1C[C@H](C(=O)Nc2ccn(CC(=O)O)n2)CC1=O
InChIInChI=1S/C18H20N4O4/c1-12(13-5-3-2-4-6-13)22-10-14(9-16(22)23)18(26)19-15-7-8-21(20-15)11-17(24)25/h2-8,12,14H,9-11H2,1H3,(H,24,25)(H,19,20,26)/t12-,14+/m0/s1
InChIKeyPUVUUBRKCCRSOF-GXTWGEPZSA-N
XLogP1.52
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-[[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]pyrazol-1-yl]acetic acid with MolForge

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Related Compounds

(3R)-5-oxo-1-[(1R)-1-phenylethyl]-N-pyridin-2-ylpyrrolidine-3-carboxamide
CID 94480588
N-(5-methyl-1,2-oxazol-3-yl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 3160086
2-[3-[[1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]pyrazol-1-yl]acetic acid
CID 119231220
(3R)-N-(4-acetamidophenyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 9004802
(3R)-5-oxo-1-[(1S)-1-phenylethyl]-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 7220338
(3S)-N-(2-ethylphenyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 8570864
N-(2,6-diethylphenyl)sulfonyl-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 166332182
N-(4-chlorophenyl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 2964380
(3R)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 7394287
N-(2-benzylphenyl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 42916089
N-[2-(2-methylpropanoylamino)ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 108540941
(3R)-5-oxo-N-(4-phenoxyphenyl)-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 124523029

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]pyrazol-1-yl]acetic acid (CID 125152670) is 2-[3-[[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]pyrazol-1-yl]acetic acid is C[C@@H](c1ccccc1)N1C[C@H](C(=O)Nc2ccn(CC(=O)O)n2)CC1=O.
What is the InChIKey of 2-[3-[[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]pyrazol-1-yl]acetic acid?
The InChIKey is PUVUUBRKCCRSOF-GXTWGEPZSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-12(13-5-3-2-4-6-13)22-10-14(9-16(22)23)18(26)19-15-7-8-21(20-15)11-17(24)25/h2-8,12,14H,9-11H2,1H3,(H,24,25)(H,19,20,26)/t12-,14+/m0/s1.
What are the key properties of 2-[3-[[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]pyrazol-1-yl]acetic acid?
2-[3-[[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]pyrazol-1-yl]acetic acid has a molecular weight of 356.38 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 125152670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).