tert-butyl 4-[[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]piperidine-1-carboxylate

C18H32F3N3O2 — CID 95972970

IUPACtert-butyl 4-[[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC[C@H]2CCN(CC(F)(F)F)C2)CC1
InChIInChI=1S/C18H32F3N3O2/c1-17(2,3)26-16(25)24-8-5-14(6-9-24)10-22-11-15-4-7-23(12-15)13-18(19,20)21/h14-15,22H,4-13H2,1-3H3/t15-/m1/s1
InChIKeyQGNLMHSRFKVLCL-OAHLLOKOSA-N
MW379.47 g/mol
LogP3.11
Rot. Bonds5

About tert-butyl 4-[[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]piperidine-1-carboxylate (PubChem CID 95972970) has the molecular formula C18H32F3N3O2 and a molecular weight of 379.47 g/mol. Its IUPAC name is tert-butyl 4-[[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]piperidine-1-carboxylate
PubChem CID95972970
Molecular FormulaC18H32F3N3O2
Molecular Weight379.47 g/mol
Exact Mass379.24
IUPAC Nametert-butyl 4-[[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC[C@H]2CCN(CC(F)(F)F)C2)CC1
InChIInChI=1S/C18H32F3N3O2/c1-17(2,3)26-16(25)24-8-5-14(6-9-24)10-22-11-15-4-7-23(12-15)13-18(19,20)21/h14-15,22H,4-13H2,1-3H3/t15-/m1/s1
InChIKeyQGNLMHSRFKVLCL-OAHLLOKOSA-N
XLogP3.11
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]piperidine-1-carboxylate (CID 95972970) is tert-butyl 4-[[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNC[C@H]2CCN(CC(F)(F)F)C2)CC1.
What is the InChIKey of tert-butyl 4-[[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is QGNLMHSRFKVLCL-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H32F3N3O2/c1-17(2,3)26-16(25)24-8-5-14(6-9-24)10-22-11-15-4-7-23(12-15)13-18(19,20)21/h14-15,22H,4-13H2,1-3H3/t15-/m1/s1.
What are the key properties of tert-butyl 4-[[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 379.47 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 95972970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).