tert-butyl 3-[4-[[2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]propanoate

C30H36ClF2N3O5 — CID 149343612

About tert-butyl 3-[4-[[2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]propanoate

tert-butyl 3-[4-[[2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]propanoate (PubChem CID 149343612) has the molecular formula C30H36ClF2N3O5 and a molecular weight of 592.08 g/mol. Its IUPAC name is tert-butyl 3-[4-[[2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[[2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]propanoate
• PubChem CID: 149343612
• Molecular Formula: C30H36ClF2N3O5
• Molecular Weight: 592.08 g/mol
• Exact Mass: 591.23
• IUPAC Name: tert-butyl 3-[4-[[2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]propanoate
• SMILES: CC1(NC(=O)C(=O)c2c(Cl)c(C(=O)Nc3ccc(F)c(F)c3)c3n2CCC3)CCC(CCC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C30H36ClF2N3O5/c1-29(2,3)41-22(37)10-7-17-11-13-30(4,14-12-17)35-28(40)26(38)25-24(31)23(21-6-5-15-36(21)25)27(39)34-18-8-9-19(32)20(33)16-18/h8-9,16-17H,5-7,10-15H2,1-4H3,(H,34,39)(H,35,40)
• InChIKey: YEQNIPGCLPOQFG-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 106.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.08
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]propanoate?

The IUPAC name of tert-butyl 3-[4-[[2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]propanoate (CID 149343612) is tert-butyl 3-[4-[[2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]propanoate.

What is the SMILES notation for tert-butyl 3-[4-[[2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]propanoate?

The canonical SMILES for tert-butyl 3-[4-[[2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]propanoate is CC1(NC(=O)C(=O)c2c(Cl)c(C(=O)Nc3ccc(F)c(F)c3)c3n2CCC3)CCC(CCC(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 3-[4-[[2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]propanoate?

The InChIKey is YEQNIPGCLPOQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClF2N3O5/c1-29(2,3)41-22(37)10-7-17-11-13-30(4,14-12-17)35-28(40)26(38)25-24(31)23(21-6-5-15-36(21)25)27(39)34-18-8-9-19(32)20(33)16-18/h8-9,16-17H,5-7,10-15H2,1-4H3,(H,34,39)(H,35,40).

What are the key properties of tert-butyl 3-[4-[[2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]propanoate?

tert-butyl 3-[4-[[2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]propanoate has a molecular weight of 592.08 g/mol, XLogP of 5.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[[2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]propanoate is sourced from PubChem (CID 149343612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).