N-(3-chloro-4-fluorophenyl)-1-[2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide

About N-(3-chloro-4-fluorophenyl)-1-[2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide

N-(3-chloro-4-fluorophenyl)-1-[2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134285142) has the molecular formula C21H23ClFN3O5 and a molecular weight of 451.88 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1-[2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound Name	N-(3-chloro-4-fluorophenyl)-1-[2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID	134285142
Molecular Formula	C21H23ClFN3O5
Molecular Weight	451.88 g/mol
Exact Mass	451.13
IUPAC Name	N-(3-chloro-4-fluorophenyl)-1-[2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILES	Cc1c(C(=O)C(=O)NC(C)(CO)CO)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2
InChI	InChI=1S/C21H23ClFN3O5/c1-11-16(18(29)20(31)25-21(2,9-27)10-28)15-4-3-7-26(15)17(11)19(30)24-12-5-6-14(23)13(22)8-12/h5-6,8,27-28H,3-4,7,9-10H2,1-2H3,(H,24,30)(H,25,31)
InChIKey	MHYNMOSARYVTPL-UHFFFAOYSA-N
XLogP	1.83
TPSA	120.66 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.88
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-1-[2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-1-[2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134285142) is N-(3-chloro-4-fluorophenyl)-1-[2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-1-[2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-1-[2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is Cc1c(C(=O)C(=O)NC(C)(CO)CO)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-1-[2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The InChIKey is MHYNMOSARYVTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O5/c1-11-16(18(29)20(31)25-21(2,9-27)10-28)15-4-3-7-26(15)17(11)19(30)24-12-5-6-14(23)13(22)8-12/h5-6,8,27-28H,3-4,7,9-10H2,1-2H3,(H,24,30)(H,25,31).

What are the key properties of N-(3-chloro-4-fluorophenyl)-1-[2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

N-(3-chloro-4-fluorophenyl)-1-[2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 451.88 g/mol, XLogP of 1.83, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-1-[2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 134285142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).