tert-butyl 4-[[2-fluoro-4-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate

C28H39FN2O5 — CID 126640250

IUPACtert-butyl 4-[[2-fluoro-4-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2ccc(C3=CCC(C(=O)N4CC[C@H](O)C4)CC3)cc2F)CC1
InChIInChI=1S/C28H39FN2O5/c1-28(2,3)36-27(34)30-13-10-19(11-14-30)18-35-25-9-8-22(16-24(25)29)20-4-6-21(7-5-20)26(33)31-15-12-23(32)17-31/h4,8-9,16,19,21,23,32H,5-7,10-15,17-18H2,1-3H3/t21?,23-/m0/s1
InChIKeyXTESHBCKNMSGQA-YANBTOMASA-N
MW502.63 g/mol
LogP4.63
Rot. Bonds5

About tert-butyl 4-[[2-fluoro-4-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate

tert-butyl 4-[[2-fluoro-4-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate (PubChem CID 126640250) has the molecular formula C28H39FN2O5 and a molecular weight of 502.63 g/mol. Its IUPAC name is tert-butyl 4-[[2-fluoro-4-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-fluoro-4-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate
PubChem CID126640250
Molecular FormulaC28H39FN2O5
Molecular Weight502.63 g/mol
Exact Mass502.28
IUPAC Nametert-butyl 4-[[2-fluoro-4-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2ccc(C3=CCC(C(=O)N4CC[C@H](O)C4)CC3)cc2F)CC1
InChIInChI=1S/C28H39FN2O5/c1-28(2,3)36-27(34)30-13-10-19(11-14-30)18-35-25-9-8-22(16-24(25)29)20-4-6-21(7-5-20)26(33)31-15-12-23(32)17-31/h4,8-9,16,19,21,23,32H,5-7,10-15,17-18H2,1-3H3/t21?,23-/m0/s1
InChIKeyXTESHBCKNMSGQA-YANBTOMASA-N
XLogP4.63
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.63
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[2-fluoro-4-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

[4-[3-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]-[(2R)-2-hydroxypropyl]azanium
CID 144954347
tert-butyl 4-[[5-[4-(3-methylpyrrolidine-1-carbonyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 144954215
tert-butyl 4-[[6-fluoro-4-[4-(3-hydroxypyrrolidine-1-carbonyl)cyclohexen-1-yl]-3-methylcyclohexa-1,5-dien-1-yl]oxymethyl]piperidine-1-carboxylate
CID 123612827
[4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone
CID 126640270
[2-fluoro-4-[4-(thiomorpholin-1-ium-4-carbonyl)cyclohexen-1-yl]phenyl]-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]oxidanium
CID 144954420
tert-butyl 4-[[6-[4-(4-hydroxypiperidine-1-carbonyl)cyclohexen-1-yl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 129104932
(4-nitrophenyl) 4-[[2-fluoro-4-[4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate
CID 129104883
tert-butyl 4-[[4-[4-(3-methoxyiminoazetidine-1-carbonyl)cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate
CID 123293199
tert-butyl 4-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate
CID 24993711
azetidin-1-yl-[4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone
CID 129104893
tert-butyl 4-[[4-[4-[bis(2-hydroxyethyl)carbamoyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate
CID 118493329
(4-cyclopropylpiperazin-1-yl)-[4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone
CID 129104866

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-fluoro-4-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-fluoro-4-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate (CID 126640250) is tert-butyl 4-[[2-fluoro-4-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-fluoro-4-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-fluoro-4-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COc2ccc(C3=CCC(C(=O)N4CC[C@H](O)C4)CC3)cc2F)CC1.
What is the InChIKey of tert-butyl 4-[[2-fluoro-4-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate?
The InChIKey is XTESHBCKNMSGQA-YANBTOMASA-N. The full InChI is InChI=1S/C28H39FN2O5/c1-28(2,3)36-27(34)30-13-10-19(11-14-30)18-35-25-9-8-22(16-24(25)29)20-4-6-21(7-5-20)26(33)31-15-12-23(32)17-31/h4,8-9,16,19,21,23,32H,5-7,10-15,17-18H2,1-3H3/t21?,23-/m0/s1.
What are the key properties of tert-butyl 4-[[2-fluoro-4-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[2-fluoro-4-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate has a molecular weight of 502.63 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-fluoro-4-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 126640250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).