1-(2-hydroxy-3-propan-2-yloxypropyl)-4-methylpyrrolidine-3-carboxylic acid

C12H23NO4 — CID 63987603

IUPAC1-(2-hydroxy-3-propan-2-yloxypropyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCC(C)OCC(O)CN1CC(C)C(C(=O)O)C1
InChIInChI=1S/C12H23NO4/c1-8(2)17-7-10(14)5-13-4-9(3)11(6-13)12(15)16/h8-11,14H,4-7H2,1-3H3,(H,15,16)
InChIKeyNCAQACFSTDIAPS-UHFFFAOYSA-N
MW245.32 g/mol
LogP0.42
Rot. Bonds6

About 1-(2-hydroxy-3-propan-2-yloxypropyl)-4-methylpyrrolidine-3-carboxylic acid

1-(2-hydroxy-3-propan-2-yloxypropyl)-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 63987603) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 1-(2-hydroxy-3-propan-2-yloxypropyl)-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-hydroxy-3-propan-2-yloxypropyl)-4-methylpyrrolidine-3-carboxylic acid
PubChem CID63987603
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name1-(2-hydroxy-3-propan-2-yloxypropyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCC(C)OCC(O)CN1CC(C)C(C(=O)O)C1
InChIInChI=1S/C12H23NO4/c1-8(2)17-7-10(14)5-13-4-9(3)11(6-13)12(15)16/h8-11,14H,4-7H2,1-3H3,(H,15,16)
InChIKeyNCAQACFSTDIAPS-UHFFFAOYSA-N
XLogP0.42
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-3-propan-2-yloxypropyl)-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-hydroxy-3-propan-2-yloxypropyl)-4-methylpyrrolidine-3-carboxylic acid (CID 63987603) is 1-(2-hydroxy-3-propan-2-yloxypropyl)-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-hydroxy-3-propan-2-yloxypropyl)-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-hydroxy-3-propan-2-yloxypropyl)-4-methylpyrrolidine-3-carboxylic acid is CC(C)OCC(O)CN1CC(C)C(C(=O)O)C1.
What is the InChIKey of 1-(2-hydroxy-3-propan-2-yloxypropyl)-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is NCAQACFSTDIAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-8(2)17-7-10(14)5-13-4-9(3)11(6-13)12(15)16/h8-11,14H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 1-(2-hydroxy-3-propan-2-yloxypropyl)-4-methylpyrrolidine-3-carboxylic acid?
1-(2-hydroxy-3-propan-2-yloxypropyl)-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 245.32 g/mol, XLogP of 0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-3-propan-2-yloxypropyl)-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63987603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).