3-[3-(benzylamino)-3-oxopropyl]-6-oxopiperidine-3-carboxylic acid

C16H20N2O4 — CID 653992

IUPAC3-[3-(benzylamino)-3-oxopropyl]-6-oxopiperidine-3-carboxylic acid
SMILESO=C(CCC1(C(=O)O)CCC(=O)NC1)NCc1ccccc1
InChIInChI=1S/C16H20N2O4/c19-13(17-10-12-4-2-1-3-5-12)6-8-16(15(21)22)9-7-14(20)18-11-16/h1-5H,6-11H2,(H,17,19)(H,18,20)(H,21,22)
InChIKeyKFUNZJUZXYJCRY-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.06
Rot. Bonds6

About 3-[3-(benzylamino)-3-oxopropyl]-6-oxopiperidine-3-carboxylic acid

3-[3-(benzylamino)-3-oxopropyl]-6-oxopiperidine-3-carboxylic acid (PubChem CID 653992) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is 3-[3-(benzylamino)-3-oxopropyl]-6-oxopiperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-[3-(benzylamino)-3-oxopropyl]-6-oxopiperidine-3-carboxylic acid
PubChem CID653992
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name3-[3-(benzylamino)-3-oxopropyl]-6-oxopiperidine-3-carboxylic acid
SMILESO=C(CCC1(C(=O)O)CCC(=O)NC1)NCc1ccccc1
InChIInChI=1S/C16H20N2O4/c19-13(17-10-12-4-2-1-3-5-12)6-8-16(15(21)22)9-7-14(20)18-11-16/h1-5H,6-11H2,(H,17,19)(H,18,20)(H,21,22)
InChIKeyKFUNZJUZXYJCRY-UHFFFAOYSA-N
XLogP1.06
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(benzylamino)-3-oxopropyl]-6-oxopiperidine-3-carboxylic acid?
The IUPAC name of 3-[3-(benzylamino)-3-oxopropyl]-6-oxopiperidine-3-carboxylic acid (CID 653992) is 3-[3-(benzylamino)-3-oxopropyl]-6-oxopiperidine-3-carboxylic acid.
What is the SMILES notation for 3-[3-(benzylamino)-3-oxopropyl]-6-oxopiperidine-3-carboxylic acid?
The canonical SMILES for 3-[3-(benzylamino)-3-oxopropyl]-6-oxopiperidine-3-carboxylic acid is O=C(CCC1(C(=O)O)CCC(=O)NC1)NCc1ccccc1.
What is the InChIKey of 3-[3-(benzylamino)-3-oxopropyl]-6-oxopiperidine-3-carboxylic acid?
The InChIKey is KFUNZJUZXYJCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c19-13(17-10-12-4-2-1-3-5-12)6-8-16(15(21)22)9-7-14(20)18-11-16/h1-5H,6-11H2,(H,17,19)(H,18,20)(H,21,22).
What are the key properties of 3-[3-(benzylamino)-3-oxopropyl]-6-oxopiperidine-3-carboxylic acid?
3-[3-(benzylamino)-3-oxopropyl]-6-oxopiperidine-3-carboxylic acid has a molecular weight of 304.35 g/mol, XLogP of 1.06, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(benzylamino)-3-oxopropyl]-6-oxopiperidine-3-carboxylic acid is sourced from PubChem (CID 653992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).