1-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxypyrrolidine-2-carboxylic acid

C12H20N2O5 — CID 55149436

IUPAC1-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)N2CCCC2CO)C1
InChIInChI=1S/C12H20N2O5/c1-19-9-5-10(11(16)17)14(6-9)12(18)13-4-2-3-8(13)7-15/h8-10,15H,2-7H2,1H3,(H,16,17)
InChIKeyULKCKEPNECRENH-UHFFFAOYSA-N
MW272.30 g/mol
LogP-0.26
Rot. Bonds3

About 1-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxypyrrolidine-2-carboxylic acid

1-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxypyrrolidine-2-carboxylic acid (PubChem CID 55149436) has the molecular formula C12H20N2O5 and a molecular weight of 272.30 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxypyrrolidine-2-carboxylic acid
PubChem CID55149436
Molecular FormulaC12H20N2O5
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Name1-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)N2CCCC2CO)C1
InChIInChI=1S/C12H20N2O5/c1-19-9-5-10(11(16)17)14(6-9)12(18)13-4-2-3-8(13)7-15/h8-10,15H,2-7H2,1H3,(H,16,17)
InChIKeyULKCKEPNECRENH-UHFFFAOYSA-N
XLogP-0.26
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxypyrrolidine-2-carboxylic acid (CID 55149436) is 1-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxypyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(C(=O)N2CCCC2CO)C1.
What is the InChIKey of 1-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxypyrrolidine-2-carboxylic acid?
The InChIKey is ULKCKEPNECRENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5/c1-19-9-5-10(11(16)17)14(6-9)12(18)13-4-2-3-8(13)7-15/h8-10,15H,2-7H2,1H3,(H,16,17).
What are the key properties of 1-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxypyrrolidine-2-carboxylic acid?
1-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxypyrrolidine-2-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of -0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 55149436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).