(2S,4R)-1-acetyl-4-(4-pyridin-4-ylpiperazine-1-carbonyl)oxypyrrolidine-2-carboxylic acid

C17H22N4O5 — CID 59441027

IUPAC(2S,4R)-1-acetyl-4-(4-pyridin-4-ylpiperazine-1-carbonyl)oxypyrrolidine-2-carboxylic acid
SMILESCC(=O)N1C[C@H](OC(=O)N2CCN(c3ccncc3)CC2)C[C@H]1C(=O)O
InChIInChI=1S/C17H22N4O5/c1-12(22)21-11-14(10-15(21)16(23)24)26-17(25)20-8-6-19(7-9-20)13-2-4-18-5-3-13/h2-5,14-15H,6-11H2,1H3,(H,23,24)/t14-,15+/m1/s1
InChIKeyZCAFFZADSGBPCK-CABCVRRESA-N
MW362.39 g/mol
LogP0.41
Rot. Bonds3

About (2S,4R)-1-acetyl-4-(4-pyridin-4-ylpiperazine-1-carbonyl)oxypyrrolidine-2-carboxylic acid

(2S,4R)-1-acetyl-4-(4-pyridin-4-ylpiperazine-1-carbonyl)oxypyrrolidine-2-carboxylic acid (PubChem CID 59441027) has the molecular formula C17H22N4O5 and a molecular weight of 362.39 g/mol. Its IUPAC name is (2S,4R)-1-acetyl-4-(4-pyridin-4-ylpiperazine-1-carbonyl)oxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-acetyl-4-(4-pyridin-4-ylpiperazine-1-carbonyl)oxypyrrolidine-2-carboxylic acid
PubChem CID59441027
Molecular FormulaC17H22N4O5
Molecular Weight362.39 g/mol
Exact Mass362.16
IUPAC Name(2S,4R)-1-acetyl-4-(4-pyridin-4-ylpiperazine-1-carbonyl)oxypyrrolidine-2-carboxylic acid
SMILESCC(=O)N1C[C@H](OC(=O)N2CCN(c3ccncc3)CC2)C[C@H]1C(=O)O
InChIInChI=1S/C17H22N4O5/c1-12(22)21-11-14(10-15(21)16(23)24)26-17(25)20-8-6-19(7-9-20)13-2-4-18-5-3-13/h2-5,14-15H,6-11H2,1H3,(H,23,24)/t14-,15+/m1/s1
InChIKeyZCAFFZADSGBPCK-CABCVRRESA-N
XLogP0.41
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4R)-1-acetyl-4-(2-morpholin-4-yl-5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)oxypyrrolidine-2-carboxylic acid
CID 59441309
(2S,4R)-1-acetyl-4-[5-[2-(dimethylamino)propan-2-yl]-1,3-dihydroisoindole-2-carbonyl]oxypyrrolidine-2-carboxylic acid
CID 59441240
(2S,3S)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid
CID 87530277
methyl 2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)acetate
CID 67665335
(2S,3S,5S)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)-5-(piperidine-1-carbonyloxy)piperidine-1-carboxylic acid
CID 87530082
cyclopropyl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 110868344
(2S,4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 67276779
4-methoxy-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 43359751
(2S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(morpholine-4-carbonyloxy)pyrrolidine-2-carboxylic acid
CID 22811894
pyridin-4-ylmethyl 4-phenylpiperazine-1-carboxylate
CID 44511304
(2S,4R)-1-acetyl-4-propoxypyrrolidine-2-carboxylic acid
CID 12849539
(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 18391514

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-acetyl-4-(4-pyridin-4-ylpiperazine-1-carbonyl)oxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-acetyl-4-(4-pyridin-4-ylpiperazine-1-carbonyl)oxypyrrolidine-2-carboxylic acid (CID 59441027) is (2S,4R)-1-acetyl-4-(4-pyridin-4-ylpiperazine-1-carbonyl)oxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-acetyl-4-(4-pyridin-4-ylpiperazine-1-carbonyl)oxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-acetyl-4-(4-pyridin-4-ylpiperazine-1-carbonyl)oxypyrrolidine-2-carboxylic acid is CC(=O)N1C[C@H](OC(=O)N2CCN(c3ccncc3)CC2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-1-acetyl-4-(4-pyridin-4-ylpiperazine-1-carbonyl)oxypyrrolidine-2-carboxylic acid?
The InChIKey is ZCAFFZADSGBPCK-CABCVRRESA-N. The full InChI is InChI=1S/C17H22N4O5/c1-12(22)21-11-14(10-15(21)16(23)24)26-17(25)20-8-6-19(7-9-20)13-2-4-18-5-3-13/h2-5,14-15H,6-11H2,1H3,(H,23,24)/t14-,15+/m1/s1.
What are the key properties of (2S,4R)-1-acetyl-4-(4-pyridin-4-ylpiperazine-1-carbonyl)oxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-acetyl-4-(4-pyridin-4-ylpiperazine-1-carbonyl)oxypyrrolidine-2-carboxylic acid has a molecular weight of 362.39 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-acetyl-4-(4-pyridin-4-ylpiperazine-1-carbonyl)oxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59441027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).