tert-butyl 5-cyclopropyl-2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]oxybenzoate

C27H32FNO5 — CID 118353625

IUPACtert-butyl 5-cyclopropyl-2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]oxybenzoate
SMILESCOc1ccc(CN2CC(Oc3cc(F)c(C(=O)OC(C)(C)C)cc3C3CC3)CCC2=O)cc1
InChIInChI=1S/C27H32FNO5/c1-27(2,3)34-26(31)22-13-21(18-7-8-18)24(14-23(22)28)33-20-11-12-25(30)29(16-20)15-17-5-9-19(32-4)10-6-17/h5-6,9-10,13-14,18,20H,7-8,11-12,15-16H2,1-4H3
InChIKeyGCPBXQZUCVHHMN-UHFFFAOYSA-N
MW469.55 g/mol
LogP5.24
Rot. Bonds7

About tert-butyl 5-cyclopropyl-2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]oxybenzoate

tert-butyl 5-cyclopropyl-2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]oxybenzoate (PubChem CID 118353625) has the molecular formula C27H32FNO5 and a molecular weight of 469.55 g/mol. Its IUPAC name is tert-butyl 5-cyclopropyl-2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]oxybenzoate.

Molecular Properties

Compound Nametert-butyl 5-cyclopropyl-2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]oxybenzoate
PubChem CID118353625
Molecular FormulaC27H32FNO5
Molecular Weight469.55 g/mol
Exact Mass469.23
IUPAC Nametert-butyl 5-cyclopropyl-2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]oxybenzoate
SMILESCOc1ccc(CN2CC(Oc3cc(F)c(C(=O)OC(C)(C)C)cc3C3CC3)CCC2=O)cc1
InChIInChI=1S/C27H32FNO5/c1-27(2,3)34-26(31)22-13-21(18-7-8-18)24(14-23(22)28)33-20-11-12-25(30)29(16-20)15-17-5-9-19(32-4)10-6-17/h5-6,9-10,13-14,18,20H,7-8,11-12,15-16H2,1-4H3
InChIKeyGCPBXQZUCVHHMN-UHFFFAOYSA-N
XLogP5.24
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.55
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 5-cyclopropyl-2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]oxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[(3R)-1-benzylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate
CID 118120671
tert-butyl 4-[(3R,6R)-1-[(2-chloro-3-fluorophenyl)methyl]-6-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate
CID 118353601
5-cyclopropyl-2-fluoro-4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzoic acid
CID 118353520
tert-butyl 5-cyclopropyl-4-[(3R)-5,5-dimethylpiperidin-3-yl]oxy-2-fluorobenzoate
CID 118110489
tert-butyl N-[1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]carbamate;tert-butyl N-[1-[(4-methoxyphenyl)methyl]-6-sulfanylidenepiperidin-3-yl]carbamate
CID 159316306
tert-butyl 5-cyclopropyl-4-[[1-(difluoromethyl)cyclohexyl]methoxy]-2-fluorobenzoate
CID 86703732
tert-butyl 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate
CID 118120583
tert-butyl 4-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-4-methylpiperidine-1-carboxylate
CID 118111001
tert-butyl 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzoate
CID 86703779
5-cyclopropyl-4-[(3R)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoic acid
CID 118111029
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-4-[(Z)-[(6R)-1-[(3,5-dichlorophenyl)methyl]-6-methylpiperidin-3-ylidene]methoxy]-2-fluorobenzoate
CID 144850441

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-cyclopropyl-2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]oxybenzoate?
The IUPAC name of tert-butyl 5-cyclopropyl-2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]oxybenzoate (CID 118353625) is tert-butyl 5-cyclopropyl-2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]oxybenzoate.
What is the SMILES notation for tert-butyl 5-cyclopropyl-2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]oxybenzoate?
The canonical SMILES for tert-butyl 5-cyclopropyl-2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]oxybenzoate is COc1ccc(CN2CC(Oc3cc(F)c(C(=O)OC(C)(C)C)cc3C3CC3)CCC2=O)cc1.
What is the InChIKey of tert-butyl 5-cyclopropyl-2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]oxybenzoate?
The InChIKey is GCPBXQZUCVHHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FNO5/c1-27(2,3)34-26(31)22-13-21(18-7-8-18)24(14-23(22)28)33-20-11-12-25(30)29(16-20)15-17-5-9-19(32-4)10-6-17/h5-6,9-10,13-14,18,20H,7-8,11-12,15-16H2,1-4H3.
What are the key properties of tert-butyl 5-cyclopropyl-2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]oxybenzoate?
tert-butyl 5-cyclopropyl-2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]oxybenzoate has a molecular weight of 469.55 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-cyclopropyl-2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]oxybenzoate is sourced from PubChem (CID 118353625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).