tert-butyl 4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate

C18H25F3N2O2 — CID 44592508

IUPACtert-butyl 4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC([C@H](N)Cc2cc(F)c(F)cc2F)CC1
InChIInChI=1S/C18H25F3N2O2/c1-18(2,3)25-17(24)23-6-4-11(5-7-23)16(22)9-12-8-14(20)15(21)10-13(12)19/h8,10-11,16H,4-7,9,22H2,1-3H3/t16-/m1/s1
InChIKeySMWIXKKUHQMTCS-MRXNPFEDSA-N
MW358.40 g/mol
LogP3.62
Rot. Bonds3

About tert-butyl 4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate

tert-butyl 4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate (PubChem CID 44592508) has the molecular formula C18H25F3N2O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is tert-butyl 4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate
PubChem CID44592508
Molecular FormulaC18H25F3N2O2
Molecular Weight358.40 g/mol
Exact Mass358.19
IUPAC Nametert-butyl 4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC([C@H](N)Cc2cc(F)c(F)cc2F)CC1
InChIInChI=1S/C18H25F3N2O2/c1-18(2,3)25-17(24)23-6-4-11(5-7-23)16(22)9-12-8-14(20)15(21)10-13(12)19/h8,10-11,16H,4-7,9,22H2,1-3H3/t16-/m1/s1
InChIKeySMWIXKKUHQMTCS-MRXNPFEDSA-N
XLogP3.62
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate (CID 44592508) is tert-butyl 4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC([C@H](N)Cc2cc(F)c(F)cc2F)CC1.
What is the InChIKey of tert-butyl 4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate?
The InChIKey is SMWIXKKUHQMTCS-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H25F3N2O2/c1-18(2,3)25-17(24)23-6-4-11(5-7-23)16(22)9-12-8-14(20)15(21)10-13(12)19/h8,10-11,16H,4-7,9,22H2,1-3H3/t16-/m1/s1.
What are the key properties of tert-butyl 4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate?
tert-butyl 4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate has a molecular weight of 358.40 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 44592508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).