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

C12H18N2O4 — CID 54077398

IUPAC(2S)-1-[3-(5-oxopyrrolidin-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C1CCC(CCC(=O)N2CCC[C@H]2C(=O)O)N1
InChIInChI=1S/C12H18N2O4/c15-10-5-3-8(13-10)4-6-11(16)14-7-1-2-9(14)12(17)18/h8-9H,1-7H2,(H,13,15)(H,17,18)/t8?,9-/m0/s1
InChIKeyMKQXJWZHVBEYTL-GKAPJAKFSA-N
MW254.29 g/mol
LogP0.12
Rot. Bonds4

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

(2S)-1-[3-(5-oxopyrrolidin-2-yl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 54077398) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is (2S)-1-[3-(5-oxopyrrolidin-2-yl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-(5-oxopyrrolidin-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID54077398
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name(2S)-1-[3-(5-oxopyrrolidin-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C1CCC(CCC(=O)N2CCC[C@H]2C(=O)O)N1
InChIInChI=1S/C12H18N2O4/c15-10-5-3-8(13-10)4-6-11(16)14-7-1-2-9(14)12(17)18/h8-9H,1-7H2,(H,13,15)(H,17,18)/t8?,9-/m0/s1
InChIKeyMKQXJWZHVBEYTL-GKAPJAKFSA-N
XLogP0.12
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 13306589
1-(3-methoxypropanoyl)pyrrolidine-2-carboxylic acid
CID 60759443
(2R)-1-[3-(2,3-dihydro-1H-inden-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 54494835
(2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 13208313
1-(2-methoxyacetyl)pyrrolidine-2-carboxylic acid
CID 16773864
(2R)-1-[3-(oxan-4-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119370991
(2S)-1-(4-hydroxybutanoyl)pyrrolidine-2-carboxylic acid
CID 15384175
1-(4-cyclopentylbutanoyl)pyrrolidine-2-carboxylic acid
CID 119356339
1-(3-piperidin-4-ylpropanoyl)piperidine-2-carboxylic acid
CID 62210229
(2S)-1-[3-(oxolan-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 61136843
1-(3-pyrrolidin-1-ylpropanoyl)pyrrolidine-2-carboxylic acid
CID 79024004
1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356993

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(5-oxopyrrolidin-2-yl)propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-(5-oxopyrrolidin-2-yl)propanoyl]pyrrolidine-2-carboxylic acid (CID 54077398) is (2S)-1-[3-(5-oxopyrrolidin-2-yl)propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-(5-oxopyrrolidin-2-yl)propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-(5-oxopyrrolidin-2-yl)propanoyl]pyrrolidine-2-carboxylic acid is O=C1CCC(CCC(=O)N2CCC[C@H]2C(=O)O)N1.
What is the InChIKey of (2S)-1-[3-(5-oxopyrrolidin-2-yl)propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MKQXJWZHVBEYTL-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H18N2O4/c15-10-5-3-8(13-10)4-6-11(16)14-7-1-2-9(14)12(17)18/h8-9H,1-7H2,(H,13,15)(H,17,18)/t8?,9-/m0/s1.
What are the key properties of (2S)-1-[3-(5-oxopyrrolidin-2-yl)propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3-(5-oxopyrrolidin-2-yl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(5-oxopyrrolidin-2-yl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54077398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).