(2R)-1-[(2S)-2-(carboxymethylideneamino)propanoyl]-2-(oxan-4-yl)pyrrolidine-2-carboxylic acid

C15H22N2O6 — CID 67729874

IUPAC(2R)-1-[(2S)-2-(carboxymethylideneamino)propanoyl]-2-(oxan-4-yl)pyrrolidine-2-carboxylic acid
SMILESC[C@H](/N=C/C(=O)O)C(=O)N1CCC[C@]1(C(=O)O)C1CCOCC1
InChIInChI=1S/C15H22N2O6/c1-10(16-9-12(18)19)13(20)17-6-2-5-15(17,14(21)22)11-3-7-23-8-4-11/h9-11H,2-8H2,1H3,(H,18,19)(H,21,22)/b16-9+/t10-,15+/m0/s1
InChIKeyJLDQQSCIMMREBD-ACZYDCLYSA-N
MW326.35 g/mol
LogP0.40
Rot. Bonds5

About (2R)-1-[(2S)-2-(carboxymethylideneamino)propanoyl]-2-(oxan-4-yl)pyrrolidine-2-carboxylic acid

(2R)-1-[(2S)-2-(carboxymethylideneamino)propanoyl]-2-(oxan-4-yl)pyrrolidine-2-carboxylic acid (PubChem CID 67729874) has the molecular formula C15H22N2O6 and a molecular weight of 326.35 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-(carboxymethylideneamino)propanoyl]-2-(oxan-4-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-(carboxymethylideneamino)propanoyl]-2-(oxan-4-yl)pyrrolidine-2-carboxylic acid
PubChem CID67729874
Molecular FormulaC15H22N2O6
Molecular Weight326.35 g/mol
Exact Mass326.15
IUPAC Name(2R)-1-[(2S)-2-(carboxymethylideneamino)propanoyl]-2-(oxan-4-yl)pyrrolidine-2-carboxylic acid
SMILESC[C@H](/N=C/C(=O)O)C(=O)N1CCC[C@]1(C(=O)O)C1CCOCC1
InChIInChI=1S/C15H22N2O6/c1-10(16-9-12(18)19)13(20)17-6-2-5-15(17,14(21)22)11-3-7-23-8-4-11/h9-11H,2-8H2,1H3,(H,18,19)(H,21,22)/b16-9+/t10-,15+/m0/s1
InChIKeyJLDQQSCIMMREBD-ACZYDCLYSA-N
XLogP0.40
TPSA116.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-(carboxymethylideneamino)propanoyl]-2-(oxan-4-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[(2S)-2-(carboxymethylideneamino)propanoyl]-2-(oxan-4-yl)pyrrolidine-2-carboxylic acid (CID 67729874) is (2R)-1-[(2S)-2-(carboxymethylideneamino)propanoyl]-2-(oxan-4-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(2S)-2-(carboxymethylideneamino)propanoyl]-2-(oxan-4-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(2S)-2-(carboxymethylideneamino)propanoyl]-2-(oxan-4-yl)pyrrolidine-2-carboxylic acid is C[C@H](/N=C/C(=O)O)C(=O)N1CCC[C@]1(C(=O)O)C1CCOCC1.
What is the InChIKey of (2R)-1-[(2S)-2-(carboxymethylideneamino)propanoyl]-2-(oxan-4-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is JLDQQSCIMMREBD-ACZYDCLYSA-N. The full InChI is InChI=1S/C15H22N2O6/c1-10(16-9-12(18)19)13(20)17-6-2-5-15(17,14(21)22)11-3-7-23-8-4-11/h9-11H,2-8H2,1H3,(H,18,19)(H,21,22)/b16-9+/t10-,15+/m0/s1.
What are the key properties of (2R)-1-[(2S)-2-(carboxymethylideneamino)propanoyl]-2-(oxan-4-yl)pyrrolidine-2-carboxylic acid?
(2R)-1-[(2S)-2-(carboxymethylideneamino)propanoyl]-2-(oxan-4-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 326.35 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-(carboxymethylideneamino)propanoyl]-2-(oxan-4-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67729874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).