tert-butyl (3R,4R)-3-amino-4-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidine-1-carboxylate

About tert-butyl (3R,4R)-3-amino-4-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-amino-4-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidine-1-carboxylate (PubChem CID 122627458) has the molecular formula C27H33F2N3O7 and a molecular weight of 549.57 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-amino-4-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name	tert-butyl (3R,4R)-3-amino-4-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidine-1-carboxylate
PubChem CID	122627458
Molecular Formula	C27H33F2N3O7
Molecular Weight	549.57 g/mol
Exact Mass	549.23
IUPAC Name	tert-butyl (3R,4R)-3-amino-4-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidine-1-carboxylate
SMILES	CC(C)(C)OC(=O)N1C[C@@H](N)[C@H](NC(=O)c2ccc(C(=O)c3c(OCCOCCO)ccc(F)c3F)cc2)C1
InChI	InChI=1S/C27H33F2N3O7/c1-27(2,3)39-26(36)32-14-19(30)20(15-32)31-25(35)17-6-4-16(5-7-17)24(34)22-21(9-8-18(28)23(22)29)38-13-12-37-11-10-33/h4-9,19-20,33H,10-15,30H2,1-3H3,(H,31,35)/t19-,20-/m1/s1
InChIKey	CVYGQGAUZMBILF-WOJBJXKFSA-N
XLogP	2.26
TPSA	140.42 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	10
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.57
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-amino-4-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,4R)-3-amino-4-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidine-1-carboxylate (CID 122627458) is tert-butyl (3R,4R)-3-amino-4-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R,4R)-3-amino-4-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R,4R)-3-amino-4-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](N)[C@H](NC(=O)c2ccc(C(=O)c3c(OCCOCCO)ccc(F)c3F)cc2)C1.

What is the InChIKey of tert-butyl (3R,4R)-3-amino-4-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidine-1-carboxylate?

The InChIKey is CVYGQGAUZMBILF-WOJBJXKFSA-N. The full InChI is InChI=1S/C27H33F2N3O7/c1-27(2,3)39-26(36)32-14-19(30)20(15-32)31-25(35)17-6-4-16(5-7-17)24(34)22-21(9-8-18(28)23(22)29)38-13-12-37-11-10-33/h4-9,19-20,33H,10-15,30H2,1-3H3,(H,31,35)/t19-,20-/m1/s1.

What are the key properties of tert-butyl (3R,4R)-3-amino-4-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidine-1-carboxylate?

tert-butyl (3R,4R)-3-amino-4-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 549.57 g/mol, XLogP of 2.26, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4R)-3-amino-4-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 122627458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).