(2S,4S)-N-tert-butyl-4-phenoxypyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

C17H23F3N2O4 — CID 22862000

IUPAC(2S,4S)-N-tert-butyl-4-phenoxypyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O2.C2HF3O2/c1-15(2,3)17-14(18)13-9-12(10-16-13)19-11-7-5-4-6-8-11;3-2(4,5)1(6)7/h4-8,12-13,16H,9-10H2,1-3H3,(H,17,18);(H,6,7)/t12-,13-;/m0./s1
InChIKeyCTQSUAMBYSCQLR-QNTKWALQSA-N
MW376.38 g/mol
LogP2.34
Rot. Bonds3

About (2S,4S)-N-tert-butyl-4-phenoxypyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S,4S)-N-tert-butyl-4-phenoxypyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 22862000) has the molecular formula C17H23F3N2O4 and a molecular weight of 376.38 g/mol. Its IUPAC name is (2S,4S)-N-tert-butyl-4-phenoxypyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,4S)-N-tert-butyl-4-phenoxypyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID22862000
Molecular FormulaC17H23F3N2O4
Molecular Weight376.38 g/mol
Exact Mass376.16
IUPAC Name(2S,4S)-N-tert-butyl-4-phenoxypyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O2.C2HF3O2/c1-15(2,3)17-14(18)13-9-12(10-16-13)19-11-7-5-4-6-8-11;3-2(4,5)1(6)7/h4-8,12-13,16H,9-10H2,1-3H3,(H,17,18);(H,6,7)/t12-,13-;/m0./s1
InChIKeyCTQSUAMBYSCQLR-QNTKWALQSA-N
XLogP2.34
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-tert-butyl-4-phenoxypyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,4S)-N-tert-butyl-4-phenoxypyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 22862000) is (2S,4S)-N-tert-butyl-4-phenoxypyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,4S)-N-tert-butyl-4-phenoxypyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,4S)-N-tert-butyl-4-phenoxypyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is CC(C)(C)NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,4S)-N-tert-butyl-4-phenoxypyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is CTQSUAMBYSCQLR-QNTKWALQSA-N. The full InChI is InChI=1S/C15H22N2O2.C2HF3O2/c1-15(2,3)17-14(18)13-9-12(10-16-13)19-11-7-5-4-6-8-11;3-2(4,5)1(6)7/h4-8,12-13,16H,9-10H2,1-3H3,(H,17,18);(H,6,7)/t12-,13-;/m0./s1.
What are the key properties of (2S,4S)-N-tert-butyl-4-phenoxypyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S,4S)-N-tert-butyl-4-phenoxypyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 376.38 g/mol, XLogP of 2.34, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-tert-butyl-4-phenoxypyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22862000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).