(3R,4S)-4-(1H-indol-3-yl)-2-oxopyrrolidine-3-carboxylic acid

C13H12N2O3 — CID 15516005

IUPAC(3R,4S)-4-(1H-indol-3-yl)-2-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1C(=O)NC[C@@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C13H12N2O3/c16-12-11(13(17)18)9(6-15-12)8-5-14-10-4-2-1-3-7(8)10/h1-5,9,11,14H,6H2,(H,15,16)(H,17,18)/t9-,11-/m1/s1
InChIKeyRZDALGHNTSEWCW-MWLCHTKSSA-N
MW244.25 g/mol
LogP1.08
Rot. Bonds2

About (3R,4S)-4-(1H-indol-3-yl)-2-oxopyrrolidine-3-carboxylic acid

(3R,4S)-4-(1H-indol-3-yl)-2-oxopyrrolidine-3-carboxylic acid (PubChem CID 15516005) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is (3R,4S)-4-(1H-indol-3-yl)-2-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-(1H-indol-3-yl)-2-oxopyrrolidine-3-carboxylic acid
PubChem CID15516005
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name(3R,4S)-4-(1H-indol-3-yl)-2-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1C(=O)NC[C@@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C13H12N2O3/c16-12-11(13(17)18)9(6-15-12)8-5-14-10-4-2-1-3-7(8)10/h1-5,9,11,14H,6H2,(H,15,16)(H,17,18)/t9-,11-/m1/s1
InChIKeyRZDALGHNTSEWCW-MWLCHTKSSA-N
XLogP1.08
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-(2-chlorophenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 82621815
(4S)-2-oxo-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 102171467
(5R)-3,5-bis(1H-indol-3-yl)piperazin-2-one
CID 22833237
(3R,4R)-4-(4-tert-butylphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 129452513
(2S,4S)-2-(1H-indol-3-yl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 7200617
(2S,3S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 100981666
(5S,6S)-5-(1H-indol-3-yl)-6-methyloxan-2-one
CID 10376523
cyclopropyl(1H-indol-3-yl)methanone
CID 965839
4-(1H-indol-3-yl)azetidin-2-one
CID 55255346
1-amino-2-(1H-indol-3-yl)cyclohexane-1-carboxylic acid
CID 91316564
(5R)-5-(1H-indol-3-yl)-1,3-oxazolidine-2,4-dione
CID 125484827
(5S)-5-(1H-indol-3-yl)-1,3-oxazolidine-2,4-dione
CID 125484828

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(1H-indol-3-yl)-2-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-(1H-indol-3-yl)-2-oxopyrrolidine-3-carboxylic acid (CID 15516005) is (3R,4S)-4-(1H-indol-3-yl)-2-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-(1H-indol-3-yl)-2-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-(1H-indol-3-yl)-2-oxopyrrolidine-3-carboxylic acid is O=C(O)[C@H]1C(=O)NC[C@@H]1c1c[nH]c2ccccc12.
What is the InChIKey of (3R,4S)-4-(1H-indol-3-yl)-2-oxopyrrolidine-3-carboxylic acid?
The InChIKey is RZDALGHNTSEWCW-MWLCHTKSSA-N. The full InChI is InChI=1S/C13H12N2O3/c16-12-11(13(17)18)9(6-15-12)8-5-14-10-4-2-1-3-7(8)10/h1-5,9,11,14H,6H2,(H,15,16)(H,17,18)/t9-,11-/m1/s1.
What are the key properties of (3R,4S)-4-(1H-indol-3-yl)-2-oxopyrrolidine-3-carboxylic acid?
(3R,4S)-4-(1H-indol-3-yl)-2-oxopyrrolidine-3-carboxylic acid has a molecular weight of 244.25 g/mol, XLogP of 1.08, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(1H-indol-3-yl)-2-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 15516005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).