1-(2-aminohexanoyl)-4-methoxypyrrolidine-2-carboxylic acid

C12H22N2O4 — CID 61159250

IUPAC1-(2-aminohexanoyl)-4-methoxypyrrolidine-2-carboxylic acid
SMILESCCCCC(N)C(=O)N1CC(OC)CC1C(=O)O
InChIInChI=1S/C12H22N2O4/c1-3-4-5-9(13)11(15)14-7-8(18-2)6-10(14)12(16)17/h8-10H,3-7,13H2,1-2H3,(H,16,17)
InChIKeyCMPACDBAPDBDOU-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.20
Rot. Bonds6

About 1-(2-aminohexanoyl)-4-methoxypyrrolidine-2-carboxylic acid

1-(2-aminohexanoyl)-4-methoxypyrrolidine-2-carboxylic acid (PubChem CID 61159250) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-(2-aminohexanoyl)-4-methoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-aminohexanoyl)-4-methoxypyrrolidine-2-carboxylic acid
PubChem CID61159250
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name1-(2-aminohexanoyl)-4-methoxypyrrolidine-2-carboxylic acid
SMILESCCCCC(N)C(=O)N1CC(OC)CC1C(=O)O
InChIInChI=1S/C12H22N2O4/c1-3-4-5-9(13)11(15)14-7-8(18-2)6-10(14)12(16)17/h8-10H,3-7,13H2,1-2H3,(H,16,17)
InChIKeyCMPACDBAPDBDOU-UHFFFAOYSA-N
XLogP0.20
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminohexanoyl)-4-methoxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2-aminohexanoyl)-4-methoxypyrrolidine-2-carboxylic acid (CID 61159250) is 1-(2-aminohexanoyl)-4-methoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-aminohexanoyl)-4-methoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2-aminohexanoyl)-4-methoxypyrrolidine-2-carboxylic acid is CCCCC(N)C(=O)N1CC(OC)CC1C(=O)O.
What is the InChIKey of 1-(2-aminohexanoyl)-4-methoxypyrrolidine-2-carboxylic acid?
The InChIKey is CMPACDBAPDBDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-3-4-5-9(13)11(15)14-7-8(18-2)6-10(14)12(16)17/h8-10H,3-7,13H2,1-2H3,(H,16,17).
What are the key properties of 1-(2-aminohexanoyl)-4-methoxypyrrolidine-2-carboxylic acid?
1-(2-aminohexanoyl)-4-methoxypyrrolidine-2-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 0.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminohexanoyl)-4-methoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61159250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).