(2S,4R)-1-heptyl-4-hydroxypyrrolidine-2-carboxylic acid

C12H23NO3 — CID 53471733

IUPAC(2S,4R)-1-heptyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCCCCCCCN1C[C@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C12H23NO3/c1-2-3-4-5-6-7-13-9-10(14)8-11(13)12(15)16/h10-11,14H,2-9H2,1H3,(H,15,16)/t10-,11+/m1/s1
InChIKeyQWMDYNIEGNYUSY-MNOVXSKESA-N
MW229.32 g/mol
LogP1.48
Rot. Bonds7

About (2S,4R)-1-heptyl-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-heptyl-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 53471733) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is (2S,4R)-1-heptyl-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-heptyl-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID53471733
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name(2S,4R)-1-heptyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCCCCCCCN1C[C@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C12H23NO3/c1-2-3-4-5-6-7-13-9-10(14)8-11(13)12(15)16/h10-11,14H,2-9H2,1H3,(H,15,16)/t10-,11+/m1/s1
InChIKeyQWMDYNIEGNYUSY-MNOVXSKESA-N
XLogP1.48
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-heptyl-4-hydroxypyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-heptyl-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-heptyl-4-hydroxypyrrolidine-2-carboxylic acid (CID 53471733) is (2S,4R)-1-heptyl-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-heptyl-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-heptyl-4-hydroxypyrrolidine-2-carboxylic acid is CCCCCCCN1C[C@H](O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-1-heptyl-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is QWMDYNIEGNYUSY-MNOVXSKESA-N. The full InChI is InChI=1S/C12H23NO3/c1-2-3-4-5-6-7-13-9-10(14)8-11(13)12(15)16/h10-11,14H,2-9H2,1H3,(H,15,16)/t10-,11+/m1/s1.
What are the key properties of (2S,4R)-1-heptyl-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-heptyl-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 229.32 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-heptyl-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 53471733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).