tert-butyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]-4-phenylpyrrolidine-1-carboxylate

C25H26F6N2O3 — CID 58894321

IUPACtert-butyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]-4-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](CNC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](c2ccccc2)C1
InChIInChI=1S/C25H26F6N2O3/c1-23(2,3)36-22(35)33-13-17(20(14-33)15-7-5-4-6-8-15)12-32-21(34)16-9-18(24(26,27)28)11-19(10-16)25(29,30)31/h4-11,17,20H,12-14H2,1-3H3,(H,32,34)/t17-,20-/m0/s1
InChIKeyNSMKANWFIMLDLO-PXNSSMCTSA-N
MW516.48 g/mol
LogP6.10
Rot. Bonds4

About tert-butyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]-4-phenylpyrrolidine-1-carboxylate

tert-butyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]-4-phenylpyrrolidine-1-carboxylate (PubChem CID 58894321) has the molecular formula C25H26F6N2O3 and a molecular weight of 516.48 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]-4-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]-4-phenylpyrrolidine-1-carboxylate
PubChem CID58894321
Molecular FormulaC25H26F6N2O3
Molecular Weight516.48 g/mol
Exact Mass516.18
IUPAC Nametert-butyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]-4-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](CNC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](c2ccccc2)C1
InChIInChI=1S/C25H26F6N2O3/c1-23(2,3)36-22(35)33-13-17(20(14-33)15-7-5-4-6-8-15)12-32-21(34)16-9-18(24(26,27)28)11-19(10-16)25(29,30)31/h4-11,17,20H,12-14H2,1-3H3,(H,32,34)/t17-,20-/m0/s1
InChIKeyNSMKANWFIMLDLO-PXNSSMCTSA-N
XLogP6.10
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.48
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]-4-phenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]-4-phenylpyrrolidine-1-carboxylate (CID 58894321) is tert-butyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]-4-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]-4-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]-4-phenylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](CNC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](c2ccccc2)C1.
What is the InChIKey of tert-butyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]-4-phenylpyrrolidine-1-carboxylate?
The InChIKey is NSMKANWFIMLDLO-PXNSSMCTSA-N. The full InChI is InChI=1S/C25H26F6N2O3/c1-23(2,3)36-22(35)33-13-17(20(14-33)15-7-5-4-6-8-15)12-32-21(34)16-9-18(24(26,27)28)11-19(10-16)25(29,30)31/h4-11,17,20H,12-14H2,1-3H3,(H,32,34)/t17-,20-/m0/s1.
What are the key properties of tert-butyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]-4-phenylpyrrolidine-1-carboxylate?
tert-butyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]-4-phenylpyrrolidine-1-carboxylate has a molecular weight of 516.48 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]-4-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 58894321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).