(2S)-1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid

C12H14N2O5 — CID 166721565

IUPAC(2S)-1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C12H14N2O5/c15-9-3-4-10(16)14(9)7-5-11(17)13-6-1-2-8(13)12(18)19/h3-4,8H,1-2,5-7H2,(H,18,19)/t8-/m0/s1
InChIKeyCZBKGUCALZTOFP-QMMMGPOBSA-N
MW266.25 g/mol
LogP-0.62
Rot. Bonds4

About (2S)-1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 166721565) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is (2S)-1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID166721565
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name(2S)-1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C12H14N2O5/c15-9-3-4-10(16)14(9)7-5-11(17)13-6-1-2-8(13)12(18)19/h3-4,8H,1-2,5-7H2,(H,18,19)/t8-/m0/s1
InChIKeyCZBKGUCALZTOFP-QMMMGPOBSA-N
XLogP-0.62
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

L-Proline, 1-[(2E)-1-oxo-2-butenyl]-
CID 12371321
Acryloyl-l-proline
CID 15705248
5-Oxo-1-(1-oxoallyl)-L-proline
CID 12735680
(2S)-1-(4,4,4-trifluorobut-2-enoyl)pyrrolidine-2-carboxylic acid
CID 53814053
(2S)-1-[(E)-4,4,4-trifluorobut-2-enoyl]pyrrolidine-2-carboxylic acid
CID 70588084
(2S,4R)-4-fluoro-1-prop-2-enoylpyrrolidine-2-carboxylic acid
CID 138491021
1-Prop-2-enoylpyrrolidine-2-carboxylic acid
CID 324230
(2S)-1-[(Z)-2-methylbut-2-enoyl]pyrrolidine-2-carboxylic acid
CID 12371318
(s)-(-)-Tigloylproline
CID 12371319
(2R)-1-(prop-2-enoyl)pyrrolidine-2-carboxylic acid
CID 10465146
1-[(E)-but-2-enoyl]pyrrolidine-2-carboxylic acid
CID 12371320
2-(2,5-Dioxopyrrolidin-1-yl)-6-(2,5-dioxopyrrol-1-yl)hexanoic acid
CID 22989072

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid (CID 166721565) is (2S)-1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of (2S)-1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is CZBKGUCALZTOFP-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14N2O5/c15-9-3-4-10(16)14(9)7-5-11(17)13-6-1-2-8(13)12(18)19/h3-4,8H,1-2,5-7H2,(H,18,19)/t8-/m0/s1.
What are the key properties of (2S)-1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 266.25 g/mol, XLogP of -0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 166721565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).