2-(hydroxymethyl)-4-(3-methoxypropoxy)pyrrolidine-1-carboxylic acid

C10H19NO5 — CID 118497241

IUPAC2-(hydroxymethyl)-4-(3-methoxypropoxy)pyrrolidine-1-carboxylic acid
SMILESCOCCCOC1CC(CO)N(C(=O)O)C1
InChIInChI=1S/C10H19NO5/c1-15-3-2-4-16-9-5-8(7-12)11(6-9)10(13)14/h8-9,12H,2-7H2,1H3,(H,13,14)
InChIKeyAFQULNPQPZSPQB-UHFFFAOYSA-N
MW233.26 g/mol
LogP0.15
Rot. Bonds6

About 2-(hydroxymethyl)-4-(3-methoxypropoxy)pyrrolidine-1-carboxylic acid

2-(hydroxymethyl)-4-(3-methoxypropoxy)pyrrolidine-1-carboxylic acid (PubChem CID 118497241) has the molecular formula C10H19NO5 and a molecular weight of 233.26 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4-(3-methoxypropoxy)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)-4-(3-methoxypropoxy)pyrrolidine-1-carboxylic acid
PubChem CID118497241
Molecular FormulaC10H19NO5
Molecular Weight233.26 g/mol
Exact Mass233.13
IUPAC Name2-(hydroxymethyl)-4-(3-methoxypropoxy)pyrrolidine-1-carboxylic acid
SMILESCOCCCOC1CC(CO)N(C(=O)O)C1
InChIInChI=1S/C10H19NO5/c1-15-3-2-4-16-9-5-8(7-12)11(6-9)10(13)14/h8-9,12H,2-7H2,1H3,(H,13,14)
InChIKeyAFQULNPQPZSPQB-UHFFFAOYSA-N
XLogP0.15
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.26
LogP ≤ 50.15
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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Related Compounds

tert-butyl 4-butoxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 139708144
(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carboxamide
CID 127011619
(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
CID 138731797
4-(4-methoxybutoxy)cyclohexane-1-carboxylic acid
CID 114451014
(2S,4S)-2-(hydroxymethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid
CID 66670631
(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
CID 70976300
(2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)piperidine-1-carboxylic acid
CID 66844757
(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)pyrrolidine-1-carboxylic acid
CID 69007279
1-[(2S,4R)-4-ethoxy-2-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 153365620
4-(2-fluoroethoxy)pyrrolidine-1,2-dicarboxylic acid
CID 139666877
(2S,4S)-4-hydroxy-2-(methoxymethyl)pyrrolidine-1-carboxylic acid
CID 66670441
1-[2-(hydroxymethyl)-4-propan-2-yloxypyrrolidin-1-yl]pentan-1-one
CID 59730691

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-4-(3-methoxypropoxy)pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-(hydroxymethyl)-4-(3-methoxypropoxy)pyrrolidine-1-carboxylic acid (CID 118497241) is 2-(hydroxymethyl)-4-(3-methoxypropoxy)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-(hydroxymethyl)-4-(3-methoxypropoxy)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-(hydroxymethyl)-4-(3-methoxypropoxy)pyrrolidine-1-carboxylic acid is COCCCOC1CC(CO)N(C(=O)O)C1.
What is the InChIKey of 2-(hydroxymethyl)-4-(3-methoxypropoxy)pyrrolidine-1-carboxylic acid?
The InChIKey is AFQULNPQPZSPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO5/c1-15-3-2-4-16-9-5-8(7-12)11(6-9)10(13)14/h8-9,12H,2-7H2,1H3,(H,13,14).
What are the key properties of 2-(hydroxymethyl)-4-(3-methoxypropoxy)pyrrolidine-1-carboxylic acid?
2-(hydroxymethyl)-4-(3-methoxypropoxy)pyrrolidine-1-carboxylic acid has a molecular weight of 233.26 g/mol, XLogP of 0.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4-(3-methoxypropoxy)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 118497241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).