tert-butyl (3S,4S)-4-[[5-(2,4-difluorophenyl)-1,3-oxazole-2-carbonyl]amino]-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidine-1-carboxylate

C28H30F2N6O5 — CID 134211564

About tert-butyl (3S,4S)-4-[[5-(2,4-difluorophenyl)-1,3-oxazole-2-carbonyl]amino]-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidine-1-carboxylate

tert-butyl (3S,4S)-4-[[5-(2,4-difluorophenyl)-1,3-oxazole-2-carbonyl]amino]-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidine-1-carboxylate (PubChem CID 134211564) has the molecular formula C28H30F2N6O5 and a molecular weight of 568.58 g/mol. Its IUPAC name is tert-butyl (3S,4S)-4-[[5-(2,4-difluorophenyl)-1,3-oxazole-2-carbonyl]amino]-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,4S)-4-[[5-(2,4-difluorophenyl)-1,3-oxazole-2-carbonyl]amino]-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidine-1-carboxylate
• PubChem CID: 134211564
• Molecular Formula: C28H30F2N6O5
• Molecular Weight: 568.58 g/mol
• Exact Mass: 568.22
• IUPAC Name: tert-butyl (3S,4S)-4-[[5-(2,4-difluorophenyl)-1,3-oxazole-2-carbonyl]amino]-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@H](NC(=O)c2ncc(-c3ccc(F)cc3F)o2)[C@@H](C(=O)NC2(c3ncccn3)CC2)C1
• InChI: InChI=1S/C28H30F2N6O5/c1-27(2,3)41-26(39)36-12-7-20(18(15-36)22(37)35-28(8-9-28)25-31-10-4-11-32-25)34-23(38)24-33-14-21(40-24)17-6-5-16(29)13-19(17)30/h4-6,10-11,13-14,18,20H,7-9,12,15H2,1-3H3,(H,34,38)(H,35,37)/t18-,20-/m0/s1
• InChIKey: YZBXCNPDYRVIOK-ICSRJNTNSA-N
• XLogP: 3.57
• TPSA: 139.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.58
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-4-[[5-(2,4-difluorophenyl)-1,3-oxazole-2-carbonyl]amino]-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,4S)-4-[[5-(2,4-difluorophenyl)-1,3-oxazole-2-carbonyl]amino]-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidine-1-carboxylate (CID 134211564) is tert-butyl (3S,4S)-4-[[5-(2,4-difluorophenyl)-1,3-oxazole-2-carbonyl]amino]-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S,4S)-4-[[5-(2,4-difluorophenyl)-1,3-oxazole-2-carbonyl]amino]-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S,4S)-4-[[5-(2,4-difluorophenyl)-1,3-oxazole-2-carbonyl]amino]-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](NC(=O)c2ncc(-c3ccc(F)cc3F)o2)[C@@H](C(=O)NC2(c3ncccn3)CC2)C1.

What is the InChIKey of tert-butyl (3S,4S)-4-[[5-(2,4-difluorophenyl)-1,3-oxazole-2-carbonyl]amino]-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidine-1-carboxylate?

The InChIKey is YZBXCNPDYRVIOK-ICSRJNTNSA-N. The full InChI is InChI=1S/C28H30F2N6O5/c1-27(2,3)41-26(39)36-12-7-20(18(15-36)22(37)35-28(8-9-28)25-31-10-4-11-32-25)34-23(38)24-33-14-21(40-24)17-6-5-16(29)13-19(17)30/h4-6,10-11,13-14,18,20H,7-9,12,15H2,1-3H3,(H,34,38)(H,35,37)/t18-,20-/m0/s1.

What are the key properties of tert-butyl (3S,4S)-4-[[5-(2,4-difluorophenyl)-1,3-oxazole-2-carbonyl]amino]-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidine-1-carboxylate?

tert-butyl (3S,4S)-4-[[5-(2,4-difluorophenyl)-1,3-oxazole-2-carbonyl]amino]-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidine-1-carboxylate has a molecular weight of 568.58 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4S)-4-[[5-(2,4-difluorophenyl)-1,3-oxazole-2-carbonyl]amino]-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 134211564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).