2-[1-[[3-[4-(morpholine-4-carboximidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid

C22H32N4O4 — CID 70071014

IUPAC2-[1-[[3-[4-(morpholine-4-carboximidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid
SMILES[H]/N=C(/c1ccc(C2CC(CN3CCC(CC(=O)O)CC3)ON2)cc1)N1CCOCC1
InChIInChI=1S/C22H32N4O4/c23-22(26-9-11-29-12-10-26)18-3-1-17(2-4-18)20-14-19(30-24-20)15-25-7-5-16(6-8-25)13-21(27)28/h1-4,16,19-20,23-24H,5-15H2,(H,27,28)/b23-22-
InChIKeyZDWNJLSGMLFIGF-FCQUAONHSA-N
MW416.52 g/mol
LogP1.87
Rot. Bonds6

About 2-[1-[[3-[4-(morpholine-4-carboximidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid

2-[1-[[3-[4-(morpholine-4-carboximidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid (PubChem CID 70071014) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is 2-[1-[[3-[4-(morpholine-4-carboximidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[3-[4-(morpholine-4-carboximidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid
PubChem CID70071014
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Name2-[1-[[3-[4-(morpholine-4-carboximidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid
SMILES[H]/N=C(/c1ccc(C2CC(CN3CCC(CC(=O)O)CC3)ON2)cc1)N1CCOCC1
InChIInChI=1S/C22H32N4O4/c23-22(26-9-11-29-12-10-26)18-3-1-17(2-4-18)20-14-19(30-24-20)15-25-7-5-16(6-8-25)13-21(27)28/h1-4,16,19-20,23-24H,5-15H2,(H,27,28)/b23-22-
InChIKeyZDWNJLSGMLFIGF-FCQUAONHSA-N
XLogP1.87
TPSA98.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-[4-(morpholine-4-carboximidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[[3-[4-(morpholine-4-carboximidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid (CID 70071014) is 2-[1-[[3-[4-(morpholine-4-carboximidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[3-[4-(morpholine-4-carboximidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[3-[4-(morpholine-4-carboximidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid is [H]/N=C(/c1ccc(C2CC(CN3CCC(CC(=O)O)CC3)ON2)cc1)N1CCOCC1.
What is the InChIKey of 2-[1-[[3-[4-(morpholine-4-carboximidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid?
The InChIKey is ZDWNJLSGMLFIGF-FCQUAONHSA-N. The full InChI is InChI=1S/C22H32N4O4/c23-22(26-9-11-29-12-10-26)18-3-1-17(2-4-18)20-14-19(30-24-20)15-25-7-5-16(6-8-25)13-21(27)28/h1-4,16,19-20,23-24H,5-15H2,(H,27,28)/b23-22-.
What are the key properties of 2-[1-[[3-[4-(morpholine-4-carboximidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid?
2-[1-[[3-[4-(morpholine-4-carboximidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid has a molecular weight of 416.52 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-[4-(morpholine-4-carboximidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 70071014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).