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

C18H22N4O3 — CID 95337493

IUPAC(2S,3R)-2-(1-tert-butylpyrazol-4-yl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)n1cc([C@@H]2[C@H](C(=O)O)CC(=O)N2Cc2cccnc2)cn1
InChIInChI=1S/C18H22N4O3/c1-18(2,3)22-11-13(9-20-22)16-14(17(24)25)7-15(23)21(16)10-12-5-4-6-19-8-12/h4-6,8-9,11,14,16H,7,10H2,1-3H3,(H,24,25)/t14-,16-/m1/s1
InChIKeyIWNDVMDNCVXHED-GDBMZVCRSA-N
MW342.40 g/mol
LogP2.21
Rot. Bonds4

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

(2S,3R)-2-(1-tert-butylpyrazol-4-yl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid (PubChem CID 95337493) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is (2S,3R)-2-(1-tert-butylpyrazol-4-yl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-2-(1-tert-butylpyrazol-4-yl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid
PubChem CID95337493
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name(2S,3R)-2-(1-tert-butylpyrazol-4-yl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)n1cc([C@@H]2[C@H](C(=O)O)CC(=O)N2Cc2cccnc2)cn1
InChIInChI=1S/C18H22N4O3/c1-18(2,3)22-11-13(9-20-22)16-14(17(24)25)7-15(23)21(16)10-12-5-4-6-19-8-12/h4-6,8-9,11,14,16H,7,10H2,1-3H3,(H,24,25)/t14-,16-/m1/s1
InChIKeyIWNDVMDNCVXHED-GDBMZVCRSA-N
XLogP2.21
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S)-2-(1-tert-butylpyrazol-4-yl)-5-oxo-1-(thiophen-3-ylmethyl)pyrrolidine-3-carboxylic acid
CID 95763684
(2S,3S)-2-(1-methylpyrazol-4-yl)-5-oxo-1-(2-pyridin-3-ylethyl)pyrrolidine-3-carboxylic acid
CID 95763675
1-benzyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 4025878
(2S,3S)-5-oxo-1-propyl-2-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 167464072
(2R,3R)-2-(1-methylpyrazol-4-yl)-6-oxo-1-(2-pyridin-3-ylethyl)piperidine-3-carboxylic acid
CID 95763670
(2R,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 671219
(2R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxylic acid;(3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 160516256
(3S,6S)-3,6-dimethyl-1,4-bis(pyridin-3-ylmethyl)piperazine-2,5-dione
CID 155810252
5-methyl-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 132597790
(2R,3R)-2-(3,4-dimethoxyphenyl)-1-ethyl-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 110087625
(2S,3S)-1-ethyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 17036709
1-ethyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 13361997

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(1-tert-butylpyrazol-4-yl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3R)-2-(1-tert-butylpyrazol-4-yl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid (CID 95337493) is (2S,3R)-2-(1-tert-butylpyrazol-4-yl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3R)-2-(1-tert-butylpyrazol-4-yl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3R)-2-(1-tert-butylpyrazol-4-yl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid is CC(C)(C)n1cc([C@@H]2[C@H](C(=O)O)CC(=O)N2Cc2cccnc2)cn1.
What is the InChIKey of (2S,3R)-2-(1-tert-butylpyrazol-4-yl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is IWNDVMDNCVXHED-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-18(2,3)22-11-13(9-20-22)16-14(17(24)25)7-15(23)21(16)10-12-5-4-6-19-8-12/h4-6,8-9,11,14,16H,7,10H2,1-3H3,(H,24,25)/t14-,16-/m1/s1.
What are the key properties of (2S,3R)-2-(1-tert-butylpyrazol-4-yl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid?
(2S,3R)-2-(1-tert-butylpyrazol-4-yl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 342.40 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(1-tert-butylpyrazol-4-yl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 95337493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).