tert-butyl 8-[4-fluoro-3-[2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

C31H41FN4O5 — CID 176563467

IUPACtert-butyl 8-[4-fluoro-3-[2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC(C1)N2c1ccc(F)c(OCCN2CCN(C(=O)OCc3ccccc3)CC2)c1
InChIInChI=1S/C31H41FN4O5/c1-31(2,3)41-30(38)35-20-25-9-10-26(21-35)36(25)24-11-12-27(32)28(19-24)39-18-17-33-13-15-34(16-14-33)29(37)40-22-23-7-5-4-6-8-23/h4-8,11-12,19,25-26H,9-10,13-18,20-22H2,1-3H3
InChIKeyLAKPQOFKZBMMFN-UHFFFAOYSA-N
MW568.69 g/mol
LogP4.75
Rot. Bonds7

About tert-butyl 8-[4-fluoro-3-[2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

tert-butyl 8-[4-fluoro-3-[2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 176563467) has the molecular formula C31H41FN4O5 and a molecular weight of 568.69 g/mol. Its IUPAC name is tert-butyl 8-[4-fluoro-3-[2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[4-fluoro-3-[2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
PubChem CID176563467
Molecular FormulaC31H41FN4O5
Molecular Weight568.69 g/mol
Exact Mass568.31
IUPAC Nametert-butyl 8-[4-fluoro-3-[2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC(C1)N2c1ccc(F)c(OCCN2CCN(C(=O)OCc3ccccc3)CC2)c1
InChIInChI=1S/C31H41FN4O5/c1-31(2,3)41-30(38)35-20-25-9-10-26(21-35)36(25)24-11-12-27(32)28(19-24)39-18-17-33-13-15-34(16-14-33)29(37)40-22-23-7-5-4-6-8-23/h4-8,11-12,19,25-26H,9-10,13-18,20-22H2,1-3H3
InChIKeyLAKPQOFKZBMMFN-UHFFFAOYSA-N
XLogP4.75
TPSA74.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.69
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 8-[4-fluoro-3-[2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate
CID 166066109
benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperazine-1-carboxylate
CID 155677833
tert-butyl (1S,5R)-6-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175984588
tert-butyl 8-[2-[2-(4-benzoyloxypiperazin-1-yl)ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 146339977
tert-butyl 4-[2-[3-(phenylmethoxycarbonylamino)piperidin-1-yl]ethyl]piperazine-1-carboxylate
CID 177098320
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
tert-butyl 4-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 163378117
benzyl 4-[2-fluoro-4-[(3S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]piperazine-1-carboxylate
CID 135346846
tert-butyl 8-[5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 163401141
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate
CID 167488852
benzyl 4-(3,3-dimethylbutyl)-6-hydroxy-1,4-diazepane-1-carboxylate;ethane
CID 163246523
benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]piperazine-1-carboxylate
CID 67447624

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[4-fluoro-3-[2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of tert-butyl 8-[4-fluoro-3-[2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 176563467) is tert-butyl 8-[4-fluoro-3-[2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for tert-butyl 8-[4-fluoro-3-[2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for tert-butyl 8-[4-fluoro-3-[2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CCC(C1)N2c1ccc(F)c(OCCN2CCN(C(=O)OCc3ccccc3)CC2)c1.
What is the InChIKey of tert-butyl 8-[4-fluoro-3-[2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is LAKPQOFKZBMMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41FN4O5/c1-31(2,3)41-30(38)35-20-25-9-10-26(21-35)36(25)24-11-12-27(32)28(19-24)39-18-17-33-13-15-34(16-14-33)29(37)40-22-23-7-5-4-6-8-23/h4-8,11-12,19,25-26H,9-10,13-18,20-22H2,1-3H3.
What are the key properties of tert-butyl 8-[4-fluoro-3-[2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
tert-butyl 8-[4-fluoro-3-[2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 568.69 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[4-fluoro-3-[2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 176563467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).