tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carboxylate

C29H39F6N3O5 — CID 89130592

IUPACtert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carboxylate
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H](CC(=O)N2CCCC2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C29H39F6N3O5/c1-6-21-14-22(15-23(16-24(39)36-9-7-8-10-36)38(21)26(41)43-27(2,3)4)37(25(40)42-5)17-18-11-19(28(30,31)32)13-20(12-18)29(33,34)35/h11-13,21-23H,6-10,14-17H2,1-5H3/t21-,22+,23-/m1/s1
InChIKeyBAKXALYRUHIXHA-XPWALMASSA-N
MW623.64 g/mol
LogP6.85
Rot. Bonds6

About tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carboxylate

tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carboxylate (PubChem CID 89130592) has the molecular formula C29H39F6N3O5 and a molecular weight of 623.64 g/mol. Its IUPAC name is tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carboxylate
PubChem CID89130592
Molecular FormulaC29H39F6N3O5
Molecular Weight623.64 g/mol
Exact Mass623.28
IUPAC Nametert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carboxylate
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H](CC(=O)N2CCCC2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C29H39F6N3O5/c1-6-21-14-22(15-23(16-24(39)36-9-7-8-10-36)38(21)26(41)43-27(2,3)4)37(25(40)42-5)17-18-11-19(28(30,31)32)13-20(12-18)29(33,34)35/h11-13,21-23H,6-10,14-17H2,1-5H3/t21-,22+,23-/m1/s1
InChIKeyBAKXALYRUHIXHA-XPWALMASSA-N
XLogP6.85
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.64
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carboxylate (CID 89130592) is tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carboxylate is CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H](CC(=O)N2CCCC2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carboxylate?
The InChIKey is BAKXALYRUHIXHA-XPWALMASSA-N. The full InChI is InChI=1S/C29H39F6N3O5/c1-6-21-14-22(15-23(16-24(39)36-9-7-8-10-36)38(21)26(41)43-27(2,3)4)37(25(40)42-5)17-18-11-19(28(30,31)32)13-20(12-18)29(33,34)35/h11-13,21-23H,6-10,14-17H2,1-5H3/t21-,22+,23-/m1/s1.
What are the key properties of tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carboxylate?
tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carboxylate has a molecular weight of 623.64 g/mol, XLogP of 6.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carboxylate is sourced from PubChem (CID 89130592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).