1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid

C15H29NO5 — CID 106991541

IUPAC1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCOCC(C)OCC(O)CN1CCC(C(=O)O)(C(C)C)C1
InChIInChI=1S/C15H29NO5/c1-11(2)15(14(18)19)5-6-16(10-15)7-13(17)9-21-12(3)8-20-4/h11-13,17H,5-10H2,1-4H3,(H,18,19)
InChIKeyGHIAWLSGZUJZLN-UHFFFAOYSA-N
MW303.40 g/mol
LogP0.83
Rot. Bonds9

About 1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid

1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 106991541) has the molecular formula C15H29NO5 and a molecular weight of 303.40 g/mol. Its IUPAC name is 1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID106991541
Molecular FormulaC15H29NO5
Molecular Weight303.40 g/mol
Exact Mass303.20
IUPAC Name1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCOCC(C)OCC(O)CN1CCC(C(=O)O)(C(C)C)C1
InChIInChI=1S/C15H29NO5/c1-11(2)15(14(18)19)5-6-16(10-15)7-13(17)9-21-12(3)8-20-4/h11-13,17H,5-10H2,1-4H3,(H,18,19)
InChIKeyGHIAWLSGZUJZLN-UHFFFAOYSA-N
XLogP0.83
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid (CID 106991541) is 1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid is COCC(C)OCC(O)CN1CCC(C(=O)O)(C(C)C)C1.
What is the InChIKey of 1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is GHIAWLSGZUJZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO5/c1-11(2)15(14(18)19)5-6-16(10-15)7-13(17)9-21-12(3)8-20-4/h11-13,17H,5-10H2,1-4H3,(H,18,19).
What are the key properties of 1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 303.40 g/mol, XLogP of 0.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106991541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).