tert-butyl 2,4-bis(6-amino-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)piperazine-1-carboxylate

C29H36F4N4O2 — CID 175124043

IUPACtert-butyl 2,4-bis(6-amino-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(F)c3c(c2F)CCC(N)C3)CC1c1cc(F)c2c(c1F)CCC(N)C2
InChIInChI=1S/C29H36F4N4O2/c1-29(2,3)39-28(38)37-9-8-36(24-13-23(31)20-11-16(35)5-7-18(20)27(24)33)14-25(37)21-12-22(30)19-10-15(34)4-6-17(19)26(21)32/h12-13,15-16,25H,4-11,14,34-35H2,1-3H3
InChIKeyIIWCHTMVUDZMIS-UHFFFAOYSA-N
MW548.63 g/mol
LogP4.67
Rot. Bonds2

About tert-butyl 2,4-bis(6-amino-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)piperazine-1-carboxylate

tert-butyl 2,4-bis(6-amino-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)piperazine-1-carboxylate (PubChem CID 175124043) has the molecular formula C29H36F4N4O2 and a molecular weight of 548.63 g/mol. Its IUPAC name is tert-butyl 2,4-bis(6-amino-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,4-bis(6-amino-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)piperazine-1-carboxylate
PubChem CID175124043
Molecular FormulaC29H36F4N4O2
Molecular Weight548.63 g/mol
Exact Mass548.28
IUPAC Nametert-butyl 2,4-bis(6-amino-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(F)c3c(c2F)CCC(N)C3)CC1c1cc(F)c2c(c1F)CCC(N)C2
InChIInChI=1S/C29H36F4N4O2/c1-29(2,3)39-28(38)37-9-8-36(24-13-23(31)20-11-16(35)5-7-18(20)27(24)33)14-25(37)21-12-22(30)19-10-15(34)4-6-17(19)26(21)32/h12-13,15-16,25H,4-11,14,34-35H2,1-3H3
InChIKeyIIWCHTMVUDZMIS-UHFFFAOYSA-N
XLogP4.67
TPSA84.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.63
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2,4-bis(6-amino-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(6-amino-4-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl)piperazine-1-carboxylate
CID 142528304
tert-butyl (2R)-4-(4-bromo-2,5-difluorophenyl)-2-methylpiperazine-1-carboxylate
CID 178100462
tert-butyl 4-(3-amino-8-bromo-5-fluoro-3,4-dihydro-2H-chromen-7-yl)piperazine-1-carboxylate
CID 175123483
tert-butyl 2-(4-bromo-2-fluorophenyl)pyrrolidine-1-carboxylate
CID 53419955
tert-butyl (2R)-4-[(6S)-6-amino-5,6,7,8-tetrahydronaphthalen-2-yl]-2-ethylpiperazine-1-carboxylate
CID 174086038
tert-butyl 2-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 118337502
tert-butyl 4-amino-2-(2-bromo-4-fluorophenyl)piperidine-1-carboxylate
CID 165451030
tert-butyl (2S)-4-(2-chloro-3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 131996968
tert-butyl 4-amino-2-(2-chloro-4-fluorophenyl)piperidine-1-carboxylate
CID 165457824
tert-butyl (2S)-4-(3,5-difluorophenyl)-2-methylpiperazine-1-carboxylate
CID 134498190
tert-butyl 4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-methylpiperazine-1-carboxylate
CID 177040055
tert-butyl 4-(5-carbamoyl-4-fluorothiophen-2-yl)-2-methylpiperazine-1-carboxylate
CID 161065058

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,4-bis(6-amino-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2,4-bis(6-amino-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)piperazine-1-carboxylate (CID 175124043) is tert-butyl 2,4-bis(6-amino-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2,4-bis(6-amino-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2,4-bis(6-amino-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(F)c3c(c2F)CCC(N)C3)CC1c1cc(F)c2c(c1F)CCC(N)C2.
What is the InChIKey of tert-butyl 2,4-bis(6-amino-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)piperazine-1-carboxylate?
The InChIKey is IIWCHTMVUDZMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F4N4O2/c1-29(2,3)39-28(38)37-9-8-36(24-13-23(31)20-11-16(35)5-7-18(20)27(24)33)14-25(37)21-12-22(30)19-10-15(34)4-6-17(19)26(21)32/h12-13,15-16,25H,4-11,14,34-35H2,1-3H3.
What are the key properties of tert-butyl 2,4-bis(6-amino-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)piperazine-1-carboxylate?
tert-butyl 2,4-bis(6-amino-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)piperazine-1-carboxylate has a molecular weight of 548.63 g/mol, XLogP of 4.67, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,4-bis(6-amino-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 175124043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).