tert-butyl N-[(2S)-1-(3,3-difluoropyrrolidin-1-yl)-3-[2-fluoro-4-[(4R)-4-piperidin-4-ylpent-1-ynyl]phenyl]-1-oxopropan-2-yl]carbamate

C28H38F3N3O3 — CID 70270386

About tert-butyl N-[(2S)-1-(3,3-difluoropyrrolidin-1-yl)-3-[2-fluoro-4-[(4R)-4-piperidin-4-ylpent-1-ynyl]phenyl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-(3,3-difluoropyrrolidin-1-yl)-3-[2-fluoro-4-[(4R)-4-piperidin-4-ylpent-1-ynyl]phenyl]-1-oxopropan-2-yl]carbamate (PubChem CID 70270386) has the molecular formula C28H38F3N3O3 and a molecular weight of 521.62 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(3,3-difluoropyrrolidin-1-yl)-3-[2-fluoro-4-[(4R)-4-piperidin-4-ylpent-1-ynyl]phenyl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-(3,3-difluoropyrrolidin-1-yl)-3-[2-fluoro-4-[(4R)-4-piperidin-4-ylpent-1-ynyl]phenyl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 70270386
• Molecular Formula: C28H38F3N3O3
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.29
• IUPAC Name: tert-butyl N-[(2S)-1-(3,3-difluoropyrrolidin-1-yl)-3-[2-fluoro-4-[(4R)-4-piperidin-4-ylpent-1-ynyl]phenyl]-1-oxopropan-2-yl]carbamate
• SMILES: C[C@H](CC#Cc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCC(F)(F)C2)c(F)c1)C1CCNCC1
• InChI: InChI=1S/C28H38F3N3O3/c1-19(21-10-13-32-14-11-21)6-5-7-20-8-9-22(23(29)16-20)17-24(33-26(36)37-27(2,3)4)25(35)34-15-12-28(30,31)18-34/h8-9,16,19,21,24,32H,6,10-15,17-18H2,1-4H3,(H,33,36)/t19-,24+/m1/s1
• InChIKey: VTFPHARZMZGKPK-DVECYGJZSA-N
• XLogP: 4.51
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(3,3-difluoropyrrolidin-1-yl)-3-[2-fluoro-4-[(4R)-4-piperidin-4-ylpent-1-ynyl]phenyl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-(3,3-difluoropyrrolidin-1-yl)-3-[2-fluoro-4-[(4R)-4-piperidin-4-ylpent-1-ynyl]phenyl]-1-oxopropan-2-yl]carbamate (CID 70270386) is tert-butyl N-[(2S)-1-(3,3-difluoropyrrolidin-1-yl)-3-[2-fluoro-4-[(4R)-4-piperidin-4-ylpent-1-ynyl]phenyl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-(3,3-difluoropyrrolidin-1-yl)-3-[2-fluoro-4-[(4R)-4-piperidin-4-ylpent-1-ynyl]phenyl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-(3,3-difluoropyrrolidin-1-yl)-3-[2-fluoro-4-[(4R)-4-piperidin-4-ylpent-1-ynyl]phenyl]-1-oxopropan-2-yl]carbamate is C[C@H](CC#Cc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCC(F)(F)C2)c(F)c1)C1CCNCC1.

What is the InChIKey of tert-butyl N-[(2S)-1-(3,3-difluoropyrrolidin-1-yl)-3-[2-fluoro-4-[(4R)-4-piperidin-4-ylpent-1-ynyl]phenyl]-1-oxopropan-2-yl]carbamate?

The InChIKey is VTFPHARZMZGKPK-DVECYGJZSA-N. The full InChI is InChI=1S/C28H38F3N3O3/c1-19(21-10-13-32-14-11-21)6-5-7-20-8-9-22(23(29)16-20)17-24(33-26(36)37-27(2,3)4)25(35)34-15-12-28(30,31)18-34/h8-9,16,19,21,24,32H,6,10-15,17-18H2,1-4H3,(H,33,36)/t19-,24+/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-(3,3-difluoropyrrolidin-1-yl)-3-[2-fluoro-4-[(4R)-4-piperidin-4-ylpent-1-ynyl]phenyl]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-(3,3-difluoropyrrolidin-1-yl)-3-[2-fluoro-4-[(4R)-4-piperidin-4-ylpent-1-ynyl]phenyl]-1-oxopropan-2-yl]carbamate has a molecular weight of 521.62 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-(3,3-difluoropyrrolidin-1-yl)-3-[2-fluoro-4-[(4R)-4-piperidin-4-ylpent-1-ynyl]phenyl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 70270386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).