tert-butyl [(3S,4S,5R)-4-[[1-(difluoromethyl)pyrazol-4-yl]methylcarbamoyloxy]-5-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidin-3-yl] carbonate

C25H29F2N5O6 — CID 176952140

About tert-butyl [(3S,4S,5R)-4-[[1-(difluoromethyl)pyrazol-4-yl]methylcarbamoyloxy]-5-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidin-3-yl] carbonate

tert-butyl [(3S,4S,5R)-4-[[1-(difluoromethyl)pyrazol-4-yl]methylcarbamoyloxy]-5-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidin-3-yl] carbonate (PubChem CID 176952140) has the molecular formula C25H29F2N5O6 and a molecular weight of 533.53 g/mol. Its IUPAC name is tert-butyl [(3S,4S,5R)-4-[[1-(difluoromethyl)pyrazol-4-yl]methylcarbamoyloxy]-5-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidin-3-yl] carbonate.

Molecular Properties

• Compound Name: tert-butyl [(3S,4S,5R)-4-[[1-(difluoromethyl)pyrazol-4-yl]methylcarbamoyloxy]-5-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidin-3-yl] carbonate
• PubChem CID: 176952140
• Molecular Formula: C25H29F2N5O6
• Molecular Weight: 533.53 g/mol
• Exact Mass: 533.21
• IUPAC Name: tert-butyl [(3S,4S,5R)-4-[[1-(difluoromethyl)pyrazol-4-yl]methylcarbamoyloxy]-5-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidin-3-yl] carbonate
• SMILES: CC(C)(C)OC(=O)O[C@H]1CN[C@H](Cc2ccc(-c3cnco3)cc2)[C@@H]1OC(=O)NCc1cnn(C(F)F)c1
• InChI: InChI=1S/C25H29F2N5O6/c1-25(2,3)38-24(34)36-20-12-29-18(8-15-4-6-17(7-5-15)19-11-28-14-35-19)21(20)37-23(33)30-9-16-10-31-32(13-16)22(26)27/h4-7,10-11,13-14,18,20-22,29H,8-9,12H2,1-3H3,(H,30,33)/t18-,20+,21+/m1/s1
• InChIKey: NXVGLLVXQVVXNI-GIVPXCGWSA-N
• XLogP: 4.06
• TPSA: 129.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.53
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(3S,4S,5R)-4-[[1-(difluoromethyl)pyrazol-4-yl]methylcarbamoyloxy]-5-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidin-3-yl] carbonate?

The IUPAC name of tert-butyl [(3S,4S,5R)-4-[[1-(difluoromethyl)pyrazol-4-yl]methylcarbamoyloxy]-5-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidin-3-yl] carbonate (CID 176952140) is tert-butyl [(3S,4S,5R)-4-[[1-(difluoromethyl)pyrazol-4-yl]methylcarbamoyloxy]-5-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidin-3-yl] carbonate.

What is the SMILES notation for tert-butyl [(3S,4S,5R)-4-[[1-(difluoromethyl)pyrazol-4-yl]methylcarbamoyloxy]-5-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidin-3-yl] carbonate?

The canonical SMILES for tert-butyl [(3S,4S,5R)-4-[[1-(difluoromethyl)pyrazol-4-yl]methylcarbamoyloxy]-5-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidin-3-yl] carbonate is CC(C)(C)OC(=O)O[C@H]1CN[C@H](Cc2ccc(-c3cnco3)cc2)[C@@H]1OC(=O)NCc1cnn(C(F)F)c1.

What is the InChIKey of tert-butyl [(3S,4S,5R)-4-[[1-(difluoromethyl)pyrazol-4-yl]methylcarbamoyloxy]-5-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidin-3-yl] carbonate?

The InChIKey is NXVGLLVXQVVXNI-GIVPXCGWSA-N. The full InChI is InChI=1S/C25H29F2N5O6/c1-25(2,3)38-24(34)36-20-12-29-18(8-15-4-6-17(7-5-15)19-11-28-14-35-19)21(20)37-23(33)30-9-16-10-31-32(13-16)22(26)27/h4-7,10-11,13-14,18,20-22,29H,8-9,12H2,1-3H3,(H,30,33)/t18-,20+,21+/m1/s1.

What are the key properties of tert-butyl [(3S,4S,5R)-4-[[1-(difluoromethyl)pyrazol-4-yl]methylcarbamoyloxy]-5-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidin-3-yl] carbonate?

tert-butyl [(3S,4S,5R)-4-[[1-(difluoromethyl)pyrazol-4-yl]methylcarbamoyloxy]-5-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidin-3-yl] carbonate has a molecular weight of 533.53 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [(3S,4S,5R)-4-[[1-(difluoromethyl)pyrazol-4-yl]methylcarbamoyloxy]-5-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidin-3-yl] carbonate is sourced from PubChem (CID 176952140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).