1-[3-(aminomethyl)pentanoyl]-4-methoxypyrrolidine-2-carboxylic acid

C12H22N2O4 — CID 81086647

IUPAC1-[3-(aminomethyl)pentanoyl]-4-methoxypyrrolidine-2-carboxylic acid
SMILESCCC(CN)CC(=O)N1CC(OC)CC1C(=O)O
InChIInChI=1S/C12H22N2O4/c1-3-8(6-13)4-11(15)14-7-9(18-2)5-10(14)12(16)17/h8-10H,3-7,13H2,1-2H3,(H,16,17)
InChIKeyYSHQLOQQADSKCH-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.06
Rot. Bonds6

About 1-[3-(aminomethyl)pentanoyl]-4-methoxypyrrolidine-2-carboxylic acid

1-[3-(aminomethyl)pentanoyl]-4-methoxypyrrolidine-2-carboxylic acid (PubChem CID 81086647) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-[3-(aminomethyl)pentanoyl]-4-methoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(aminomethyl)pentanoyl]-4-methoxypyrrolidine-2-carboxylic acid
PubChem CID81086647
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name1-[3-(aminomethyl)pentanoyl]-4-methoxypyrrolidine-2-carboxylic acid
SMILESCCC(CN)CC(=O)N1CC(OC)CC1C(=O)O
InChIInChI=1S/C12H22N2O4/c1-3-8(6-13)4-11(15)14-7-9(18-2)5-10(14)12(16)17/h8-10H,3-7,13H2,1-2H3,(H,16,17)
InChIKeyYSHQLOQQADSKCH-UHFFFAOYSA-N
XLogP0.06
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 ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)pentanoyl]-4-methoxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[3-(aminomethyl)pentanoyl]-4-methoxypyrrolidine-2-carboxylic acid (CID 81086647) is 1-[3-(aminomethyl)pentanoyl]-4-methoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-(aminomethyl)pentanoyl]-4-methoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[3-(aminomethyl)pentanoyl]-4-methoxypyrrolidine-2-carboxylic acid is CCC(CN)CC(=O)N1CC(OC)CC1C(=O)O.
What is the InChIKey of 1-[3-(aminomethyl)pentanoyl]-4-methoxypyrrolidine-2-carboxylic acid?
The InChIKey is YSHQLOQQADSKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-3-8(6-13)4-11(15)14-7-9(18-2)5-10(14)12(16)17/h8-10H,3-7,13H2,1-2H3,(H,16,17).
What are the key properties of 1-[3-(aminomethyl)pentanoyl]-4-methoxypyrrolidine-2-carboxylic acid?
1-[3-(aminomethyl)pentanoyl]-4-methoxypyrrolidine-2-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 0.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)pentanoyl]-4-methoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 81086647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).