tert-butyl (2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate

C16H20ClF3N2O3 — CID 97172837

IUPACtert-butyl (2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1COc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H20ClF3N2O3/c1-15(2,3)25-14(23)22-6-4-5-11(22)9-24-13-12(17)7-10(8-21-13)16(18,19)20/h7-8,11H,4-6,9H2,1-3H3/t11-/m0/s1
InChIKeyQKNCKPLHZVPHBY-NSHDSACASA-N
MW380.79 g/mol
LogP4.53
Rot. Bonds3

About tert-butyl (2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 97172837) has the molecular formula C16H20ClF3N2O3 and a molecular weight of 380.79 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
PubChem CID97172837
Molecular FormulaC16H20ClF3N2O3
Molecular Weight380.79 g/mol
Exact Mass380.11
IUPAC Nametert-butyl (2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1COc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H20ClF3N2O3/c1-15(2,3)25-14(23)22-6-4-5-11(22)9-24-13-12(17)7-10(8-21-13)16(18,19)20/h7-8,11H,4-6,9H2,1-3H3/t11-/m0/s1
InChIKeyQKNCKPLHZVPHBY-NSHDSACASA-N
XLogP4.53
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.79
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate (CID 97172837) is tert-butyl (2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1COc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of tert-butyl (2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is QKNCKPLHZVPHBY-NSHDSACASA-N. The full InChI is InChI=1S/C16H20ClF3N2O3/c1-15(2,3)25-14(23)22-6-4-5-11(22)9-24-13-12(17)7-10(8-21-13)16(18,19)20/h7-8,11H,4-6,9H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 380.79 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97172837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).