(1-aminocyclopropyl)methyl 4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-(C,N-dimethylcarbonimidoyl)piperidine-1-carboxylate

About (1-aminocyclopropyl)methyl 4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-(C,N-dimethylcarbonimidoyl)piperidine-1-carboxylate

(1-aminocyclopropyl)methyl 4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-(C,N-dimethylcarbonimidoyl)piperidine-1-carboxylate (PubChem CID 123248638) has the molecular formula C23H32FN7O3 and a molecular weight of 473.55 g/mol. Its IUPAC name is (1-aminocyclopropyl)methyl 4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-(C,N-dimethylcarbonimidoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name	(1-aminocyclopropyl)methyl 4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-(C,N-dimethylcarbonimidoyl)piperidine-1-carboxylate
PubChem CID	123248638
Molecular Formula	C23H32FN7O3
Molecular Weight	473.55 g/mol
Exact Mass	473.26
IUPAC Name	(1-aminocyclopropyl)methyl 4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-(C,N-dimethylcarbonimidoyl)piperidine-1-carboxylate
SMILES	C/N=C(\C)C1CN(C(=O)OCC2(N)CC2)CCC1/N=C/C(C(N)=O)/C(N)=N/c1ccc(F)cc1
InChI	InChI=1S/C23H32FN7O3/c1-14(28-2)18-12-31(22(33)34-13-23(27)8-9-23)10-7-19(18)29-11-17(21(26)32)20(25)30-16-5-3-15(24)4-6-16/h3-6,11,17-19H,7-10,12-13,27H2,1-2H3,(H2,25,30)(H2,26,32)/b28-14+,29-11+
InChIKey	GOSRSYYZDIEXAB-OXYXUMANSA-N
XLogP	1.40
TPSA	161.75 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.55
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1-aminocyclopropyl)methyl 4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-(C,N-dimethylcarbonimidoyl)piperidine-1-carboxylate?

The IUPAC name of (1-aminocyclopropyl)methyl 4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-(C,N-dimethylcarbonimidoyl)piperidine-1-carboxylate (CID 123248638) is (1-aminocyclopropyl)methyl 4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-(C,N-dimethylcarbonimidoyl)piperidine-1-carboxylate.

What is the SMILES notation for (1-aminocyclopropyl)methyl 4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-(C,N-dimethylcarbonimidoyl)piperidine-1-carboxylate?

The canonical SMILES for (1-aminocyclopropyl)methyl 4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-(C,N-dimethylcarbonimidoyl)piperidine-1-carboxylate is C/N=C(\C)C1CN(C(=O)OCC2(N)CC2)CCC1/N=C/C(C(N)=O)/C(N)=N/c1ccc(F)cc1.

What is the InChIKey of (1-aminocyclopropyl)methyl 4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-(C,N-dimethylcarbonimidoyl)piperidine-1-carboxylate?

The InChIKey is GOSRSYYZDIEXAB-OXYXUMANSA-N. The full InChI is InChI=1S/C23H32FN7O3/c1-14(28-2)18-12-31(22(33)34-13-23(27)8-9-23)10-7-19(18)29-11-17(21(26)32)20(25)30-16-5-3-15(24)4-6-16/h3-6,11,17-19H,7-10,12-13,27H2,1-2H3,(H2,25,30)(H2,26,32)/b28-14+,29-11+.

What are the key properties of (1-aminocyclopropyl)methyl 4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-(C,N-dimethylcarbonimidoyl)piperidine-1-carboxylate?

(1-aminocyclopropyl)methyl 4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-(C,N-dimethylcarbonimidoyl)piperidine-1-carboxylate has a molecular weight of 473.55 g/mol, XLogP of 1.40, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1-aminocyclopropyl)methyl 4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-(C,N-dimethylcarbonimidoyl)piperidine-1-carboxylate is sourced from PubChem (CID 123248638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).