3-(hydroxymethyl)-1-(3-methoxypropyl)pyrrolidine-3-carboxylic acid

C10H19NO4 — CID 137458784

IUPAC3-(hydroxymethyl)-1-(3-methoxypropyl)pyrrolidine-3-carboxylic acid
SMILESCOCCCN1CCC(CO)(C(=O)O)C1
InChIInChI=1S/C10H19NO4/c1-15-6-2-4-11-5-3-10(7-11,8-12)9(13)14/h12H,2-8H2,1H3,(H,13,14)
InChIKeyLUEDNCAUMJURDK-UHFFFAOYSA-N
MW217.26 g/mol
LogP-0.21
Rot. Bonds6

About 3-(hydroxymethyl)-1-(3-methoxypropyl)pyrrolidine-3-carboxylic acid

3-(hydroxymethyl)-1-(3-methoxypropyl)pyrrolidine-3-carboxylic acid (PubChem CID 137458784) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is 3-(hydroxymethyl)-1-(3-methoxypropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-(hydroxymethyl)-1-(3-methoxypropyl)pyrrolidine-3-carboxylic acid
PubChem CID137458784
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Name3-(hydroxymethyl)-1-(3-methoxypropyl)pyrrolidine-3-carboxylic acid
SMILESCOCCCN1CCC(CO)(C(=O)O)C1
InChIInChI=1S/C10H19NO4/c1-15-6-2-4-11-5-3-10(7-11,8-12)9(13)14/h12H,2-8H2,1H3,(H,13,14)
InChIKeyLUEDNCAUMJURDK-UHFFFAOYSA-N
XLogP-0.21
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 5-0.21
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-methoxypropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-(hydroxymethyl)-1-(3-methoxypropyl)pyrrolidine-3-carboxylic acid (CID 137458784) is 3-(hydroxymethyl)-1-(3-methoxypropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-(hydroxymethyl)-1-(3-methoxypropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-(hydroxymethyl)-1-(3-methoxypropyl)pyrrolidine-3-carboxylic acid is COCCCN1CCC(CO)(C(=O)O)C1.
What is the InChIKey of 3-(hydroxymethyl)-1-(3-methoxypropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is LUEDNCAUMJURDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4/c1-15-6-2-4-11-5-3-10(7-11,8-12)9(13)14/h12H,2-8H2,1H3,(H,13,14).
What are the key properties of 3-(hydroxymethyl)-1-(3-methoxypropyl)pyrrolidine-3-carboxylic acid?
3-(hydroxymethyl)-1-(3-methoxypropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 217.26 g/mol, XLogP of -0.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-1-(3-methoxypropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 137458784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).