tert-butyl 2-[2-(2,2,2-trifluoroethoxyamino)cyclopentyl]pyrrolidine-1-carboxylate

C16H27F3N2O3 — CID 113341796

IUPACtert-butyl 2-[2-(2,2,2-trifluoroethoxyamino)cyclopentyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C1CCCC1NOCC(F)(F)F
InChIInChI=1S/C16H27F3N2O3/c1-15(2,3)24-14(22)21-9-5-8-13(21)11-6-4-7-12(11)20-23-10-16(17,18)19/h11-13,20H,4-10H2,1-3H3
InChIKeyTYVBEAPQNYPPOE-UHFFFAOYSA-N
MW352.40 g/mol
LogP3.64
Rot. Bonds4

About tert-butyl 2-[2-(2,2,2-trifluoroethoxyamino)cyclopentyl]pyrrolidine-1-carboxylate

tert-butyl 2-[2-(2,2,2-trifluoroethoxyamino)cyclopentyl]pyrrolidine-1-carboxylate (PubChem CID 113341796) has the molecular formula C16H27F3N2O3 and a molecular weight of 352.40 g/mol. Its IUPAC name is tert-butyl 2-[2-(2,2,2-trifluoroethoxyamino)cyclopentyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(2,2,2-trifluoroethoxyamino)cyclopentyl]pyrrolidine-1-carboxylate
PubChem CID113341796
Molecular FormulaC16H27F3N2O3
Molecular Weight352.40 g/mol
Exact Mass352.20
IUPAC Nametert-butyl 2-[2-(2,2,2-trifluoroethoxyamino)cyclopentyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C1CCCC1NOCC(F)(F)F
InChIInChI=1S/C16H27F3N2O3/c1-15(2,3)24-14(22)21-9-5-8-13(21)11-6-4-7-12(11)20-23-10-16(17,18)19/h11-13,20H,4-10H2,1-3H3
InChIKeyTYVBEAPQNYPPOE-UHFFFAOYSA-N
XLogP3.64
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 98848572
tert-butyl 5-phenylmethoxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(2,2,2-trifluoroethoxyamino)cyclopentyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(2,2,2-trifluoroethoxyamino)cyclopentyl]pyrrolidine-1-carboxylate (CID 113341796) is tert-butyl 2-[2-(2,2,2-trifluoroethoxyamino)cyclopentyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(2,2,2-trifluoroethoxyamino)cyclopentyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(2,2,2-trifluoroethoxyamino)cyclopentyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C1CCCC1NOCC(F)(F)F.
What is the InChIKey of tert-butyl 2-[2-(2,2,2-trifluoroethoxyamino)cyclopentyl]pyrrolidine-1-carboxylate?
The InChIKey is TYVBEAPQNYPPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3N2O3/c1-15(2,3)24-14(22)21-9-5-8-13(21)11-6-4-7-12(11)20-23-10-16(17,18)19/h11-13,20H,4-10H2,1-3H3.
What are the key properties of tert-butyl 2-[2-(2,2,2-trifluoroethoxyamino)cyclopentyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-(2,2,2-trifluoroethoxyamino)cyclopentyl]pyrrolidine-1-carboxylate has a molecular weight of 352.40 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(2,2,2-trifluoroethoxyamino)cyclopentyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 113341796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).