tert-butyl (2S,4R)-2-[(3-methylpyrazol-1-yl)methyl]-4-[[5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylate

C25H28F3N5O5 — CID 168909144

IUPACtert-butyl (2S,4R)-2-[(3-methylpyrazol-1-yl)methyl]-4-[[5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylate
SMILESCc1ccn(C[C@@H]2C[C@@H](NC(=O)c3ncc(-c4cccc(OC(F)(F)F)c4)o3)CN2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C25H28F3N5O5/c1-15-8-9-32(31-15)14-18-11-17(13-33(18)23(35)38-24(2,3)4)30-21(34)22-29-12-20(36-22)16-6-5-7-19(10-16)37-25(26,27)28/h5-10,12,17-18H,11,13-14H2,1-4H3,(H,30,34)/t17-,18+/m1/s1
InChIKeyYOPDILUNIPUFHD-MSOLQXFVSA-N
MW535.52 g/mol
LogP4.55
Rot. Bonds6

About tert-butyl (2S,4R)-2-[(3-methylpyrazol-1-yl)methyl]-4-[[5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[(3-methylpyrazol-1-yl)methyl]-4-[[5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylate (PubChem CID 168909144) has the molecular formula C25H28F3N5O5 and a molecular weight of 535.52 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[(3-methylpyrazol-1-yl)methyl]-4-[[5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[(3-methylpyrazol-1-yl)methyl]-4-[[5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylate
PubChem CID168909144
Molecular FormulaC25H28F3N5O5
Molecular Weight535.52 g/mol
Exact Mass535.20
IUPAC Nametert-butyl (2S,4R)-2-[(3-methylpyrazol-1-yl)methyl]-4-[[5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylate
SMILESCc1ccn(C[C@@H]2C[C@@H](NC(=O)c3ncc(-c4cccc(OC(F)(F)F)c4)o3)CN2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C25H28F3N5O5/c1-15-8-9-32(31-15)14-18-11-17(13-33(18)23(35)38-24(2,3)4)30-21(34)22-29-12-20(36-22)16-6-5-7-19(10-16)37-25(26,27)28/h5-10,12,17-18H,11,13-14H2,1-4H3,(H,30,34)/t17-,18+/m1/s1
InChIKeyYOPDILUNIPUFHD-MSOLQXFVSA-N
XLogP4.55
TPSA111.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.52
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S,4R)-2-[(3-methylpyrazol-1-yl)methyl]-4-[[5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[(3-methylpyrazol-1-yl)methyl]-4-[[5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[(3-methylpyrazol-1-yl)methyl]-4-[[5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylate (CID 168909144) is tert-butyl (2S,4R)-2-[(3-methylpyrazol-1-yl)methyl]-4-[[5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[(3-methylpyrazol-1-yl)methyl]-4-[[5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[(3-methylpyrazol-1-yl)methyl]-4-[[5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylate is Cc1ccn(C[C@@H]2C[C@@H](NC(=O)c3ncc(-c4cccc(OC(F)(F)F)c4)o3)CN2C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl (2S,4R)-2-[(3-methylpyrazol-1-yl)methyl]-4-[[5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is YOPDILUNIPUFHD-MSOLQXFVSA-N. The full InChI is InChI=1S/C25H28F3N5O5/c1-15-8-9-32(31-15)14-18-11-17(13-33(18)23(35)38-24(2,3)4)30-21(34)22-29-12-20(36-22)16-6-5-7-19(10-16)37-25(26,27)28/h5-10,12,17-18H,11,13-14H2,1-4H3,(H,30,34)/t17-,18+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[(3-methylpyrazol-1-yl)methyl]-4-[[5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[(3-methylpyrazol-1-yl)methyl]-4-[[5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 535.52 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[(3-methylpyrazol-1-yl)methyl]-4-[[5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 168909144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).