3-(hydroxymethyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid

C12H23NO4 — CID 138616536

IUPAC3-(hydroxymethyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)OCCCN1CCC(CO)(C(=O)O)C1
InChIInChI=1S/C12H23NO4/c1-10(2)17-7-3-5-13-6-4-12(8-13,9-14)11(15)16/h10,14H,3-9H2,1-2H3,(H,15,16)
InChIKeyXERDYEOMYRRCEJ-UHFFFAOYSA-N
MW245.32 g/mol
LogP0.57
Rot. Bonds7

About 3-(hydroxymethyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid

3-(hydroxymethyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid (PubChem CID 138616536) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-(hydroxymethyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-(hydroxymethyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid
PubChem CID138616536
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name3-(hydroxymethyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)OCCCN1CCC(CO)(C(=O)O)C1
InChIInChI=1S/C12H23NO4/c1-10(2)17-7-3-5-13-6-4-12(8-13,9-14)11(15)16/h10,14H,3-9H2,1-2H3,(H,15,16)
InChIKeyXERDYEOMYRRCEJ-UHFFFAOYSA-N
XLogP0.57
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 50.57
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 3-(hydroxymethyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-(hydroxymethyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid (CID 138616536) is 3-(hydroxymethyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-(hydroxymethyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-(hydroxymethyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid is CC(C)OCCCN1CCC(CO)(C(=O)O)C1.
What is the InChIKey of 3-(hydroxymethyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XERDYEOMYRRCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-10(2)17-7-3-5-13-6-4-12(8-13,9-14)11(15)16/h10,14H,3-9H2,1-2H3,(H,15,16).
What are the key properties of 3-(hydroxymethyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid?
3-(hydroxymethyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 245.32 g/mol, XLogP of 0.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 138616536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).