tert-butyl 4-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-4-methylpiperidine-1-carboxylate

C26H38FNO5 — CID 118111001

IUPACtert-butyl 4-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-4-methylpiperidine-1-carboxylate
SMILESCC1(COc2cc(F)c(C(=O)OC(C)(C)C)cc2C2CC2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H38FNO5/c1-24(2,3)32-22(29)19-14-18(17-8-9-17)21(15-20(19)27)31-16-26(7)10-12-28(13-11-26)23(30)33-25(4,5)6/h14-15,17H,8-13,16H2,1-7H3
InChIKeyYTBJGRUWNQWMMT-UHFFFAOYSA-N
MW463.59 g/mol
LogP6.07
Rot. Bonds5

About tert-butyl 4-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-4-methylpiperidine-1-carboxylate

tert-butyl 4-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-4-methylpiperidine-1-carboxylate (PubChem CID 118111001) has the molecular formula C26H38FNO5 and a molecular weight of 463.59 g/mol. Its IUPAC name is tert-butyl 4-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-4-methylpiperidine-1-carboxylate
PubChem CID118111001
Molecular FormulaC26H38FNO5
Molecular Weight463.59 g/mol
Exact Mass463.27
IUPAC Nametert-butyl 4-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-4-methylpiperidine-1-carboxylate
SMILESCC1(COc2cc(F)c(C(=O)OC(C)(C)C)cc2C2CC2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H38FNO5/c1-24(2,3)32-22(29)19-14-18(17-8-9-17)21(15-20(19)27)31-16-26(7)10-12-28(13-11-26)23(30)33-25(4,5)6/h14-15,17H,8-13,16H2,1-7H3
InChIKeyYTBJGRUWNQWMMT-UHFFFAOYSA-N
XLogP6.07
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.59
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-4-methylpiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 5-cyclopropyl-2-fluoro-4-[(3-methylazetidin-3-yl)methoxy]benzoate
CID 118353600
tert-butyl 5-cyclopropyl-4-[[1-(difluoromethyl)cyclohexyl]methoxy]-2-fluorobenzoate
CID 86703732
tert-butyl 1-[5-cyclopropyl-4-[(4,4-difluoro-1-methylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate
CID 129315162
tert-butyl 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluorobenzoate
CID 90015935
tert-butyl 4-[[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoate
CID 122700035
tert-butyl 5-cyclopropyl-2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]benzoate
CID 118110490
tert-butyl 3-cyano-4-[(2-cyclopropyl-5-fluoro-4-methoxycarbonylphenoxy)methyl]piperidine-1-carboxylate
CID 118359725
benzyl 1-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 140765492
tert-butyl 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzoate
CID 86703779
(2S)-1-[5-cyclopropyl-4-[(1,4-dimethylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 130184706
tert-butyl 3-[[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]azetidine-1-carboxylate
CID 118110910
tert-butyl 5-cyclopropyl-4-[(3R)-5,5-dimethylpiperidin-3-yl]oxy-2-fluorobenzoate
CID 118110489

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-4-methylpiperidine-1-carboxylate (CID 118111001) is tert-butyl 4-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-4-methylpiperidine-1-carboxylate is CC1(COc2cc(F)c(C(=O)OC(C)(C)C)cc2C2CC2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-4-methylpiperidine-1-carboxylate?
The InChIKey is YTBJGRUWNQWMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38FNO5/c1-24(2,3)32-22(29)19-14-18(17-8-9-17)21(15-20(19)27)31-16-26(7)10-12-28(13-11-26)23(30)33-25(4,5)6/h14-15,17H,8-13,16H2,1-7H3.
What are the key properties of tert-butyl 4-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-4-methylpiperidine-1-carboxylate?
tert-butyl 4-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-4-methylpiperidine-1-carboxylate has a molecular weight of 463.59 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 118111001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).