(2S,5S)-5-(4-ethoxybutoxymethyl)pyrrolidine-2-carboxylic acid

C12H23NO4 — CID 135036974

IUPAC(2S,5S)-5-(4-ethoxybutoxymethyl)pyrrolidine-2-carboxylic acid
SMILESCCOCCCCOC[C@@H]1CC[C@@H](C(=O)O)N1
InChIInChI=1S/C12H23NO4/c1-2-16-7-3-4-8-17-9-10-5-6-11(13-10)12(14)15/h10-11,13H,2-9H2,1H3,(H,14,15)/t10-,11-/m0/s1
InChIKeyKNAPBTNBYCSEJH-QWRGUYRKSA-N
MW245.32 g/mol
LogP1.02
Rot. Bonds9

About (2S,5S)-5-(4-ethoxybutoxymethyl)pyrrolidine-2-carboxylic acid

(2S,5S)-5-(4-ethoxybutoxymethyl)pyrrolidine-2-carboxylic acid (PubChem CID 135036974) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is (2S,5S)-5-(4-ethoxybutoxymethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5S)-5-(4-ethoxybutoxymethyl)pyrrolidine-2-carboxylic acid
PubChem CID135036974
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name(2S,5S)-5-(4-ethoxybutoxymethyl)pyrrolidine-2-carboxylic acid
SMILESCCOCCCCOC[C@@H]1CC[C@@H](C(=O)O)N1
InChIInChI=1S/C12H23NO4/c1-2-16-7-3-4-8-17-9-10-5-6-11(13-10)12(14)15/h10-11,13H,2-9H2,1H3,(H,14,15)/t10-,11-/m0/s1
InChIKeyKNAPBTNBYCSEJH-QWRGUYRKSA-N
XLogP1.02
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.02
H-Bond Donors ≤ 52
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,5S)-5-(4-ethoxybutoxymethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5S)-5-(4-ethoxybutoxymethyl)pyrrolidine-2-carboxylic acid (CID 135036974) is (2S,5S)-5-(4-ethoxybutoxymethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5S)-5-(4-ethoxybutoxymethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5S)-5-(4-ethoxybutoxymethyl)pyrrolidine-2-carboxylic acid is CCOCCCCOC[C@@H]1CC[C@@H](C(=O)O)N1.
What is the InChIKey of (2S,5S)-5-(4-ethoxybutoxymethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is KNAPBTNBYCSEJH-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H23NO4/c1-2-16-7-3-4-8-17-9-10-5-6-11(13-10)12(14)15/h10-11,13H,2-9H2,1H3,(H,14,15)/t10-,11-/m0/s1.
What are the key properties of (2S,5S)-5-(4-ethoxybutoxymethyl)pyrrolidine-2-carboxylic acid?
(2S,5S)-5-(4-ethoxybutoxymethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 245.32 g/mol, XLogP of 1.02, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-(4-ethoxybutoxymethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 135036974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).