tert-butyl 4-[(1R,2S)-2-amino-1,2-bis(4-fluorophenyl)ethyl]piperazine-1-carboxylate

C23H29F2N3O2 — CID 70923215

IUPACtert-butyl 4-[(1R,2S)-2-amino-1,2-bis(4-fluorophenyl)ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN([C@H](c2ccc(F)cc2)[C@@H](N)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H29F2N3O2/c1-23(2,3)30-22(29)28-14-12-27(13-15-28)21(17-6-10-19(25)11-7-17)20(26)16-4-8-18(24)9-5-16/h4-11,20-21H,12-15,26H2,1-3H3/t20-,21+/m0/s1
InChIKeyPSKDWJYTBALYGZ-LEWJYISDSA-N
MW417.50 g/mol
LogP4.26
Rot. Bonds4

About tert-butyl 4-[(1R,2S)-2-amino-1,2-bis(4-fluorophenyl)ethyl]piperazine-1-carboxylate

tert-butyl 4-[(1R,2S)-2-amino-1,2-bis(4-fluorophenyl)ethyl]piperazine-1-carboxylate (PubChem CID 70923215) has the molecular formula C23H29F2N3O2 and a molecular weight of 417.50 g/mol. Its IUPAC name is tert-butyl 4-[(1R,2S)-2-amino-1,2-bis(4-fluorophenyl)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1R,2S)-2-amino-1,2-bis(4-fluorophenyl)ethyl]piperazine-1-carboxylate
PubChem CID70923215
Molecular FormulaC23H29F2N3O2
Molecular Weight417.50 g/mol
Exact Mass417.22
IUPAC Nametert-butyl 4-[(1R,2S)-2-amino-1,2-bis(4-fluorophenyl)ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN([C@H](c2ccc(F)cc2)[C@@H](N)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H29F2N3O2/c1-23(2,3)30-22(29)28-14-12-27(13-15-28)21(17-6-10-19(25)11-7-17)20(26)16-4-8-18(24)9-5-16/h4-11,20-21H,12-15,26H2,1-3H3/t20-,21+/m0/s1
InChIKeyPSKDWJYTBALYGZ-LEWJYISDSA-N
XLogP4.26
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1R,2S)-2-amino-1,2-bis(4-fluorophenyl)ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1R,2S)-2-amino-1,2-bis(4-fluorophenyl)ethyl]piperazine-1-carboxylate (CID 70923215) is tert-butyl 4-[(1R,2S)-2-amino-1,2-bis(4-fluorophenyl)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1R,2S)-2-amino-1,2-bis(4-fluorophenyl)ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1R,2S)-2-amino-1,2-bis(4-fluorophenyl)ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN([C@H](c2ccc(F)cc2)[C@@H](N)c2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[(1R,2S)-2-amino-1,2-bis(4-fluorophenyl)ethyl]piperazine-1-carboxylate?
The InChIKey is PSKDWJYTBALYGZ-LEWJYISDSA-N. The full InChI is InChI=1S/C23H29F2N3O2/c1-23(2,3)30-22(29)28-14-12-27(13-15-28)21(17-6-10-19(25)11-7-17)20(26)16-4-8-18(24)9-5-16/h4-11,20-21H,12-15,26H2,1-3H3/t20-,21+/m0/s1.
What are the key properties of tert-butyl 4-[(1R,2S)-2-amino-1,2-bis(4-fluorophenyl)ethyl]piperazine-1-carboxylate?
tert-butyl 4-[(1R,2S)-2-amino-1,2-bis(4-fluorophenyl)ethyl]piperazine-1-carboxylate has a molecular weight of 417.50 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1R,2S)-2-amino-1,2-bis(4-fluorophenyl)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 70923215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).