4-hydroxy-4-(hydroxymethyl)-2-methoxycarbonylpyrrolidine-1-carboxylic acid

C8H13NO6 — CID 66619821

IUPAC4-hydroxy-4-(hydroxymethyl)-2-methoxycarbonylpyrrolidine-1-carboxylic acid
SMILESCOC(=O)C1CC(O)(CO)CN1C(=O)O
InChIInChI=1S/C8H13NO6/c1-15-6(11)5-2-8(14,4-10)3-9(5)7(12)13/h5,10,14H,2-4H2,1H3,(H,12,13)
InChIKeyKCITVNRIKPFVLE-UHFFFAOYSA-N
MW219.19 g/mol
LogP-1.36
Rot. Bonds2

About 4-hydroxy-4-(hydroxymethyl)-2-methoxycarbonylpyrrolidine-1-carboxylic acid

4-hydroxy-4-(hydroxymethyl)-2-methoxycarbonylpyrrolidine-1-carboxylic acid (PubChem CID 66619821) has the molecular formula C8H13NO6 and a molecular weight of 219.19 g/mol. Its IUPAC name is 4-hydroxy-4-(hydroxymethyl)-2-methoxycarbonylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-4-(hydroxymethyl)-2-methoxycarbonylpyrrolidine-1-carboxylic acid
PubChem CID66619821
Molecular FormulaC8H13NO6
Molecular Weight219.19 g/mol
Exact Mass219.07
IUPAC Name4-hydroxy-4-(hydroxymethyl)-2-methoxycarbonylpyrrolidine-1-carboxylic acid
SMILESCOC(=O)C1CC(O)(CO)CN1C(=O)O
InChIInChI=1S/C8H13NO6/c1-15-6(11)5-2-8(14,4-10)3-9(5)7(12)13/h5,10,14H,2-4H2,1H3,(H,12,13)
InChIKeyKCITVNRIKPFVLE-UHFFFAOYSA-N
XLogP-1.36
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 5-1.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-(hydroxymethyl)-2-methoxycarbonylpyrrolidine-1-carboxylic acid?
The IUPAC name of 4-hydroxy-4-(hydroxymethyl)-2-methoxycarbonylpyrrolidine-1-carboxylic acid (CID 66619821) is 4-hydroxy-4-(hydroxymethyl)-2-methoxycarbonylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-4-(hydroxymethyl)-2-methoxycarbonylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-4-(hydroxymethyl)-2-methoxycarbonylpyrrolidine-1-carboxylic acid is COC(=O)C1CC(O)(CO)CN1C(=O)O.
What is the InChIKey of 4-hydroxy-4-(hydroxymethyl)-2-methoxycarbonylpyrrolidine-1-carboxylic acid?
The InChIKey is KCITVNRIKPFVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO6/c1-15-6(11)5-2-8(14,4-10)3-9(5)7(12)13/h5,10,14H,2-4H2,1H3,(H,12,13).
What are the key properties of 4-hydroxy-4-(hydroxymethyl)-2-methoxycarbonylpyrrolidine-1-carboxylic acid?
4-hydroxy-4-(hydroxymethyl)-2-methoxycarbonylpyrrolidine-1-carboxylic acid has a molecular weight of 219.19 g/mol, XLogP of -1.36, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-(hydroxymethyl)-2-methoxycarbonylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 66619821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).