tert-butyl 3-[2-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-2-carbonyl]amino]-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylate

C31H35F2N5O5 — CID 175251520

About tert-butyl 3-[2-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-2-carbonyl]amino]-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylate

tert-butyl 3-[2-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-2-carbonyl]amino]-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylate (PubChem CID 175251520) has the molecular formula C31H35F2N5O5 and a molecular weight of 595.65 g/mol. Its IUPAC name is tert-butyl 3-[2-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-2-carbonyl]amino]-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-2-carbonyl]amino]-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylate
• PubChem CID: 175251520
• Molecular Formula: C31H35F2N5O5
• Molecular Weight: 595.65 g/mol
• Exact Mass: 595.26
• IUPAC Name: tert-butyl 3-[2-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-2-carbonyl]amino]-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylate
• SMILES: Cc1noc(C)c1-c1ccc(NC2CCN(C(=O)OC(C)(C)C)C2)c(NC(=O)C2CCC(=O)N2c2ccc(F)c(F)c2)c1
• InChI: InChI=1S/C31H35F2N5O5/c1-17-28(18(2)43-36-17)19-6-9-24(34-20-12-13-37(16-20)30(41)42-31(3,4)5)25(14-19)35-29(40)26-10-11-27(39)38(26)21-7-8-22(32)23(33)15-21/h6-9,14-15,20,26,34H,10-13,16H2,1-5H3,(H,35,40)
• InChIKey: XPJZDKAAHJIGTN-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 117.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.65
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-2-carbonyl]amino]-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[2-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-2-carbonyl]amino]-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylate (CID 175251520) is tert-butyl 3-[2-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-2-carbonyl]amino]-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-2-carbonyl]amino]-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[2-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-2-carbonyl]amino]-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylate is Cc1noc(C)c1-c1ccc(NC2CCN(C(=O)OC(C)(C)C)C2)c(NC(=O)C2CCC(=O)N2c2ccc(F)c(F)c2)c1.

What is the InChIKey of tert-butyl 3-[2-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-2-carbonyl]amino]-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylate?

The InChIKey is XPJZDKAAHJIGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N5O5/c1-17-28(18(2)43-36-17)19-6-9-24(34-20-12-13-37(16-20)30(41)42-31(3,4)5)25(14-19)35-29(40)26-10-11-27(39)38(26)21-7-8-22(32)23(33)15-21/h6-9,14-15,20,26,34H,10-13,16H2,1-5H3,(H,35,40).

What are the key properties of tert-butyl 3-[2-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-2-carbonyl]amino]-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylate?

tert-butyl 3-[2-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-2-carbonyl]amino]-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylate has a molecular weight of 595.65 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-2-carbonyl]amino]-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175251520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).