benzyl 1-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C30H36FNO5 — CID 140765492

IUPACbenzyl 1-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(C2CC2)c(OCC23CCCC(CC2)N3C(=O)OCc2ccccc2)cc1F
InChIInChI=1S/C30H36FNO5/c1-29(2,3)37-27(33)24-16-23(21-11-12-21)26(17-25(24)31)36-19-30-14-7-10-22(13-15-30)32(30)28(34)35-18-20-8-5-4-6-9-20/h4-6,8-9,16-17,21-22H,7,10-15,18-19H2,1-3H3
InChIKeyJTOVKYFJIYDDMG-UHFFFAOYSA-N
MW509.62 g/mol
LogP6.76
Rot. Bonds7

About benzyl 1-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

benzyl 1-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 140765492) has the molecular formula C30H36FNO5 and a molecular weight of 509.62 g/mol. Its IUPAC name is benzyl 1-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID140765492
Molecular FormulaC30H36FNO5
Molecular Weight509.62 g/mol
Exact Mass509.26
IUPAC Namebenzyl 1-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(C2CC2)c(OCC23CCCC(CC2)N3C(=O)OCc2ccccc2)cc1F
InChIInChI=1S/C30H36FNO5/c1-29(2,3)37-27(33)24-16-23(21-11-12-21)26(17-25(24)31)36-19-30-14-7-10-22(13-15-30)32(30)28(34)35-18-20-8-5-4-6-9-20/h4-6,8-9,16-17,21-22H,7,10-15,18-19H2,1-3H3
InChIKeyJTOVKYFJIYDDMG-UHFFFAOYSA-N
XLogP6.76
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.62
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl 1-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

benzyl (2R,5R)-5-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-2-methylpiperidine-1-carboxylate
CID 118120704
benzyl 4-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]piperazine-1-carboxylate
CID 144850828
tert-butyl 5-cyclopropyl-2-fluoro-4-[(3-methylazetidin-3-yl)methoxy]benzoate
CID 118353600
tert-butyl 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzoate
CID 86703779
tert-butyl 4-[(3R)-1-benzylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate
CID 118120671
benzyl (2S,5R)-5-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-methylpiperidine-1-carboxylate
CID 118120376
tert-butyl 5-cyclopropyl-2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]benzoate
CID 118110490
(2S)-1-[5-cyclopropyl-2-fluoro-4-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methoxy]benzoyl]-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid
CID 118649049
tert-butyl 4-[(1-benzylpiperidin-4-yl)methoxy]-5-chloro-2-fluorobenzoate
CID 118110654
tert-butyl 4-[[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoate
CID 122700035
[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone;benzyl formate
CID 144996052
(2S,5S)-2-tert-butyl-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 67058398

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl 1-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 140765492) is benzyl 1-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl 1-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl 1-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)c1cc(C2CC2)c(OCC23CCCC(CC2)N3C(=O)OCc2ccccc2)cc1F.
What is the InChIKey of benzyl 1-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is JTOVKYFJIYDDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FNO5/c1-29(2,3)37-27(33)24-16-23(21-11-12-21)26(17-25(24)31)36-19-30-14-7-10-22(13-15-30)32(30)28(34)35-18-20-8-5-4-6-9-20/h4-6,8-9,16-17,21-22H,7,10-15,18-19H2,1-3H3.
What are the key properties of benzyl 1-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
benzyl 1-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 509.62 g/mol, XLogP of 6.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 140765492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).