N-[(2S,3R,6R)-6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide

About N-[(2S,3R,6R)-6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide

N-[(2S,3R,6R)-6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide (PubChem CID 54644877) has the molecular formula C20H25ClN2O4 and a molecular weight of 392.88 g/mol. Its IUPAC name is N-[(2S,3R,6R)-6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide.

Molecular Properties

Compound Name	N-[(2S,3R,6R)-6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide
PubChem CID	54644877
Molecular Formula	C20H25ClN2O4
Molecular Weight	392.88 g/mol
Exact Mass	392.15
IUPAC Name	N-[(2S,3R,6R)-6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide
SMILES	O=C(C[C@@H]1C=C[C@@H](NC(=O)C2CCC2)[C@@H](CO)O1)NCc1ccccc1Cl
InChI	InChI=1S/C20H25ClN2O4/c21-16-7-2-1-4-14(16)11-22-19(25)10-15-8-9-17(18(12-24)27-15)23-20(26)13-5-3-6-13/h1-2,4,7-9,13,15,17-18,24H,3,5-6,10-12H2,(H,22,25)(H,23,26)/t15-,17+,18+/m0/s1
InChIKey	QEWPNJMLXDYEQO-CGTJXYLNSA-N
XLogP	1.95
TPSA	87.66 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.88
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,6R)-6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide?

The IUPAC name of N-[(2S,3R,6R)-6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide (CID 54644877) is N-[(2S,3R,6R)-6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide.

What is the SMILES notation for N-[(2S,3R,6R)-6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide?

The canonical SMILES for N-[(2S,3R,6R)-6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide is O=C(C[C@@H]1C=C[C@@H](NC(=O)C2CCC2)[C@@H](CO)O1)NCc1ccccc1Cl.

What is the InChIKey of N-[(2S,3R,6R)-6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide?

The InChIKey is QEWPNJMLXDYEQO-CGTJXYLNSA-N. The full InChI is InChI=1S/C20H25ClN2O4/c21-16-7-2-1-4-14(16)11-22-19(25)10-15-8-9-17(18(12-24)27-15)23-20(26)13-5-3-6-13/h1-2,4,7-9,13,15,17-18,24H,3,5-6,10-12H2,(H,22,25)(H,23,26)/t15-,17+,18+/m0/s1.

What are the key properties of N-[(2S,3R,6R)-6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide?

N-[(2S,3R,6R)-6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide has a molecular weight of 392.88 g/mol, XLogP of 1.95, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R,6R)-6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide is sourced from PubChem (CID 54644877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).