N-[(3S,7R,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-chlorophenyl)propanamide;formic acid

C21H30ClN3O5 — CID 154921991

About N-[(3S,7R,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-chlorophenyl)propanamide;formic acid

N-[(3S,7R,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-chlorophenyl)propanamide;formic acid (PubChem CID 154921991) has the molecular formula C21H30ClN3O5 and a molecular weight of 439.94 g/mol. Its IUPAC name is N-[(3S,7R,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-chlorophenyl)propanamide;formic acid.

Molecular Properties

• Compound Name: N-[(3S,7R,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-chlorophenyl)propanamide;formic acid
• PubChem CID: 154921991
• Molecular Formula: C21H30ClN3O5
• Molecular Weight: 439.94 g/mol
• Exact Mass: 439.19
• IUPAC Name: N-[(3S,7R,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-chlorophenyl)propanamide;formic acid
• SMILES: CN(C)C(=O)C[C@H]1CN2C[C@H](NC(=O)CCc3cccc(Cl)c3)C[C@H]2CO1.O=CO
• InChI: InChI=1S/C20H28ClN3O3.CH2O2/c1-23(2)20(26)10-18-12-24-11-16(9-17(24)13-27-18)22-19(25)7-6-14-4-3-5-15(21)8-14;2-1-3/h3-5,8,16-18H,6-7,9-13H2,1-2H3,(H,22,25);1H,(H,2,3)/t16-,17+,18+;/m1./s1
• InChIKey: TYAQTRLEOQCQTG-PWGAQZMISA-N
• XLogP: 1.41
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.94
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S,7R,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-chlorophenyl)propanamide;formic acid?

The IUPAC name of N-[(3S,7R,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-chlorophenyl)propanamide;formic acid (CID 154921991) is N-[(3S,7R,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-chlorophenyl)propanamide;formic acid.

What is the SMILES notation for N-[(3S,7R,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-chlorophenyl)propanamide;formic acid?

The canonical SMILES for N-[(3S,7R,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-chlorophenyl)propanamide;formic acid is CN(C)C(=O)C[C@H]1CN2C[C@H](NC(=O)CCc3cccc(Cl)c3)C[C@H]2CO1.O=CO.

What is the InChIKey of N-[(3S,7R,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-chlorophenyl)propanamide;formic acid?

The InChIKey is TYAQTRLEOQCQTG-PWGAQZMISA-N. The full InChI is InChI=1S/C20H28ClN3O3.CH2O2/c1-23(2)20(26)10-18-12-24-11-16(9-17(24)13-27-18)22-19(25)7-6-14-4-3-5-15(21)8-14;2-1-3/h3-5,8,16-18H,6-7,9-13H2,1-2H3,(H,22,25);1H,(H,2,3)/t16-,17+,18+;/m1./s1.

What are the key properties of N-[(3S,7R,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-chlorophenyl)propanamide;formic acid?

N-[(3S,7R,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-chlorophenyl)propanamide;formic acid has a molecular weight of 439.94 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,7R,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-chlorophenyl)propanamide;formic acid is sourced from PubChem (CID 154921991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).