tert-butyl N-[1-[3-(cyclopropylamino)-2-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]phenyl]pyrrolidin-3-yl]carbamate

C24H36FN5O5 — CID 69069976

About tert-butyl N-[1-[3-(cyclopropylamino)-2-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]phenyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[3-(cyclopropylamino)-2-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]phenyl]pyrrolidin-3-yl]carbamate (PubChem CID 69069976) has the molecular formula C24H36FN5O5 and a molecular weight of 493.58 g/mol. Its IUPAC name is tert-butyl N-[1-[3-(cyclopropylamino)-2-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]phenyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[3-(cyclopropylamino)-2-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]phenyl]pyrrolidin-3-yl]carbamate
• PubChem CID: 69069976
• Molecular Formula: C24H36FN5O5
• Molecular Weight: 493.58 g/mol
• Exact Mass: 493.27
• IUPAC Name: tert-butyl N-[1-[3-(cyclopropylamino)-2-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]phenyl]pyrrolidin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NNC(=O)c1ccc(N2CCC(NC(=O)OC(C)(C)C)C2)c(F)c1NC1CC1
• InChI: InChI=1S/C24H36FN5O5/c1-23(2,3)34-21(32)27-15-11-12-30(13-15)17-10-9-16(19(18(17)25)26-14-7-8-14)20(31)28-29-22(33)35-24(4,5)6/h9-10,14-15,26H,7-8,11-13H2,1-6H3,(H,27,32)(H,28,31)(H,29,33)
• InChIKey: JNDXEWAHNFZPOB-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 121.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.58
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-(cyclopropylamino)-2-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]phenyl]pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[3-(cyclopropylamino)-2-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]phenyl]pyrrolidin-3-yl]carbamate (CID 69069976) is tert-butyl N-[1-[3-(cyclopropylamino)-2-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]phenyl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[3-(cyclopropylamino)-2-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]phenyl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[3-(cyclopropylamino)-2-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]phenyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NNC(=O)c1ccc(N2CCC(NC(=O)OC(C)(C)C)C2)c(F)c1NC1CC1.

What is the InChIKey of tert-butyl N-[1-[3-(cyclopropylamino)-2-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]phenyl]pyrrolidin-3-yl]carbamate?

The InChIKey is JNDXEWAHNFZPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36FN5O5/c1-23(2,3)34-21(32)27-15-11-12-30(13-15)17-10-9-16(19(18(17)25)26-14-7-8-14)20(31)28-29-22(33)35-24(4,5)6/h9-10,14-15,26H,7-8,11-13H2,1-6H3,(H,27,32)(H,28,31)(H,29,33).

What are the key properties of tert-butyl N-[1-[3-(cyclopropylamino)-2-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]phenyl]pyrrolidin-3-yl]carbamate?

tert-butyl N-[1-[3-(cyclopropylamino)-2-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]phenyl]pyrrolidin-3-yl]carbamate has a molecular weight of 493.58 g/mol, XLogP of 3.67, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[3-(cyclopropylamino)-2-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]phenyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 69069976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).