tert-butyl 3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)pyrrolidine-1-carboxylate

C16H20ClF3N2O3 — CID 166108977

IUPACtert-butyl 3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CO)(c2cc(C(F)(F)F)cc(Cl)n2)C1
InChIInChI=1S/C16H20ClF3N2O3/c1-14(2,3)25-13(24)22-5-4-15(8-22,9-23)11-6-10(16(18,19)20)7-12(17)21-11/h6-7,23H,4-5,8-9H2,1-3H3
InChIKeyGMNNSMNBHVTWGA-UHFFFAOYSA-N
MW380.79 g/mol
LogP3.62
Rot. Bonds2

About tert-butyl 3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)pyrrolidine-1-carboxylate

tert-butyl 3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 166108977) has the molecular formula C16H20ClF3N2O3 and a molecular weight of 380.79 g/mol. Its IUPAC name is tert-butyl 3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID166108977
Molecular FormulaC16H20ClF3N2O3
Molecular Weight380.79 g/mol
Exact Mass380.11
IUPAC Nametert-butyl 3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CO)(c2cc(C(F)(F)F)cc(Cl)n2)C1
InChIInChI=1S/C16H20ClF3N2O3/c1-14(2,3)25-13(24)22-5-4-15(8-22,9-23)11-6-10(16(18,19)20)7-12(17)21-11/h6-7,23H,4-5,8-9H2,1-3H3
InChIKeyGMNNSMNBHVTWGA-UHFFFAOYSA-N
XLogP3.62
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.79
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 166108977) is tert-butyl 3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CO)(c2cc(C(F)(F)F)cc(Cl)n2)C1.
What is the InChIKey of tert-butyl 3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is GMNNSMNBHVTWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClF3N2O3/c1-14(2,3)25-13(24)22-5-4-15(8-22,9-23)11-6-10(16(18,19)20)7-12(17)21-11/h6-7,23H,4-5,8-9H2,1-3H3.
What are the key properties of tert-butyl 3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)pyrrolidine-1-carboxylate?
tert-butyl 3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 380.79 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 166108977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).