(2S)-3-hydroxypyrrolidine-2-carboxylic acid;octanoic acid

C13H25NO5 — CID 70387339

IUPAC(2S)-3-hydroxypyrrolidine-2-carboxylic acid;octanoic acid
SMILESCCCCCCCC(=O)O.O=C(O)[C@H]1NCCC1O
InChIInChI=1S/C8H16O2.C5H9NO3/c1-2-3-4-5-6-7-8(9)10;7-3-1-2-6-4(3)5(8)9/h2-7H2,1H3,(H,9,10);3-4,6-7H,1-2H2,(H,8,9)/t;3?,4-/m.0/s1
InChIKeyMFXGFUCUSRFCND-WBXITKJCSA-N
MW275.34 g/mol
LogP1.23
Rot. Bonds7

About (2S)-3-hydroxypyrrolidine-2-carboxylic acid;octanoic acid

(2S)-3-hydroxypyrrolidine-2-carboxylic acid;octanoic acid (PubChem CID 70387339) has the molecular formula C13H25NO5 and a molecular weight of 275.34 g/mol. Its IUPAC name is (2S)-3-hydroxypyrrolidine-2-carboxylic acid;octanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxypyrrolidine-2-carboxylic acid;octanoic acid
PubChem CID70387339
Molecular FormulaC13H25NO5
Molecular Weight275.34 g/mol
Exact Mass275.17
IUPAC Name(2S)-3-hydroxypyrrolidine-2-carboxylic acid;octanoic acid
SMILESCCCCCCCC(=O)O.O=C(O)[C@H]1NCCC1O
InChIInChI=1S/C8H16O2.C5H9NO3/c1-2-3-4-5-6-7-8(9)10;7-3-1-2-6-4(3)5(8)9/h2-7H2,1H3,(H,9,10);3-4,6-7H,1-2H2,(H,8,9)/t;3?,4-/m.0/s1
InChIKeyMFXGFUCUSRFCND-WBXITKJCSA-N
XLogP1.23
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxypyrrolidine-2-carboxylic acid;octanoic acid?
The IUPAC name of (2S)-3-hydroxypyrrolidine-2-carboxylic acid;octanoic acid (CID 70387339) is (2S)-3-hydroxypyrrolidine-2-carboxylic acid;octanoic acid.
What is the SMILES notation for (2S)-3-hydroxypyrrolidine-2-carboxylic acid;octanoic acid?
The canonical SMILES for (2S)-3-hydroxypyrrolidine-2-carboxylic acid;octanoic acid is CCCCCCCC(=O)O.O=C(O)[C@H]1NCCC1O.
What is the InChIKey of (2S)-3-hydroxypyrrolidine-2-carboxylic acid;octanoic acid?
The InChIKey is MFXGFUCUSRFCND-WBXITKJCSA-N. The full InChI is InChI=1S/C8H16O2.C5H9NO3/c1-2-3-4-5-6-7-8(9)10;7-3-1-2-6-4(3)5(8)9/h2-7H2,1H3,(H,9,10);3-4,6-7H,1-2H2,(H,8,9)/t;3?,4-/m.0/s1.
What are the key properties of (2S)-3-hydroxypyrrolidine-2-carboxylic acid;octanoic acid?
(2S)-3-hydroxypyrrolidine-2-carboxylic acid;octanoic acid has a molecular weight of 275.34 g/mol, XLogP of 1.23, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxypyrrolidine-2-carboxylic acid;octanoic acid is sourced from PubChem (CID 70387339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).