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

C13H21NO4 — CID 124702759

IUPAC(2S)-1-[3-[(3S)-oxan-3-yl]propanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)CC[C@@H]1CCCOC1
InChIInChI=1S/C13H21NO4/c15-12(6-5-10-3-2-8-18-9-10)14-7-1-4-11(14)13(16)17/h10-11H,1-9H2,(H,16,17)/t10-,11-/m0/s1
InChIKeyVPLRNTUMYYXQHU-QWRGUYRKSA-N
MW255.31 g/mol
LogP1.27
Rot. Bonds4

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

(2S)-1-[3-[(3S)-oxan-3-yl]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 124702759) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is (2S)-1-[3-[(3S)-oxan-3-yl]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-[(3S)-oxan-3-yl]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID124702759
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name(2S)-1-[3-[(3S)-oxan-3-yl]propanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)CC[C@@H]1CCCOC1
InChIInChI=1S/C13H21NO4/c15-12(6-5-10-3-2-8-18-9-10)14-7-1-4-11(14)13(16)17/h10-11H,1-9H2,(H,16,17)/t10-,11-/m0/s1
InChIKeyVPLRNTUMYYXQHU-QWRGUYRKSA-N
XLogP1.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[3-(oxan-4-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119370991
(2S)-1-[3-(oxolan-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 61136843
1-(4-cyclopentylbutanoyl)pyrrolidine-2-carboxylic acid
CID 119356339
1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-[(3S)-oxan-3-yl]propan-1-one
CID 124691768
(3S)-4-[3-[(2R)-oxolan-2-yl]propanoyl]morpholine-3-carboxylic acid
CID 124513489
1-(3-piperidin-4-ylpropanoyl)piperidine-2-carboxylic acid
CID 62210229
(2R)-1-[3-(2,3-dihydro-1H-inden-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 54494835
1-(3-piperidin-4-ylpropanoyl)azepane-2-carboxylic acid
CID 64564068
1-(oxolan-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 62823489
(2S)-1-(4-hydroxybutanoyl)pyrrolidine-2-carboxylic acid
CID 15384175
1-(3-methoxypropanoyl)pyrrolidine-2-carboxylic acid
CID 60759443
1-(3-pyrrolidin-1-ylpropanoyl)pyrrolidine-2-carboxylic acid
CID 79024004

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[(3S)-oxan-3-yl]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-[(3S)-oxan-3-yl]propanoyl]pyrrolidine-2-carboxylic acid (CID 124702759) is (2S)-1-[3-[(3S)-oxan-3-yl]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-[(3S)-oxan-3-yl]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-[(3S)-oxan-3-yl]propanoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)CC[C@@H]1CCCOC1.
What is the InChIKey of (2S)-1-[3-[(3S)-oxan-3-yl]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VPLRNTUMYYXQHU-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H21NO4/c15-12(6-5-10-3-2-8-18-9-10)14-7-1-4-11(14)13(16)17/h10-11H,1-9H2,(H,16,17)/t10-,11-/m0/s1.
What are the key properties of (2S)-1-[3-[(3S)-oxan-3-yl]propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3-[(3S)-oxan-3-yl]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[(3S)-oxan-3-yl]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 124702759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).