tert-butyl 4-[[3-fluoro-4-[4-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate

C29H43FN2O5 — CID 123249189

IUPACtert-butyl 4-[[3-fluoro-4-[4-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)(CO)CNC(=O)C1CC=C(c2ccc(OCC3CCN(C(=O)OC(C)(C)C)CC3)cc2F)CC1
InChIInChI=1S/C29H43FN2O5/c1-28(2,3)37-27(35)32-14-12-20(13-15-32)17-36-23-10-11-24(25(30)16-23)21-6-8-22(9-7-21)26(34)31-18-29(4,5)19-33/h6,10-11,16,20,22,33H,7-9,12-15,17-19H2,1-5H3,(H,31,34)
InChIKeyDMSNKQUFMSKHGN-UHFFFAOYSA-N
MW518.67 g/mol
LogP5.17
Rot. Bonds8

About tert-butyl 4-[[3-fluoro-4-[4-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate

tert-butyl 4-[[3-fluoro-4-[4-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate (PubChem CID 123249189) has the molecular formula C29H43FN2O5 and a molecular weight of 518.67 g/mol. Its IUPAC name is tert-butyl 4-[[3-fluoro-4-[4-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-fluoro-4-[4-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate
PubChem CID123249189
Molecular FormulaC29H43FN2O5
Molecular Weight518.67 g/mol
Exact Mass518.32
IUPAC Nametert-butyl 4-[[3-fluoro-4-[4-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)(CO)CNC(=O)C1CC=C(c2ccc(OCC3CCN(C(=O)OC(C)(C)C)CC3)cc2F)CC1
InChIInChI=1S/C29H43FN2O5/c1-28(2,3)37-27(35)32-14-12-20(13-15-32)17-36-23-10-11-24(25(30)16-23)21-6-8-22(9-7-21)26(34)31-18-29(4,5)19-33/h6,10-11,16,20,22,33H,7-9,12-15,17-19H2,1-5H3,(H,31,34)
InChIKeyDMSNKQUFMSKHGN-UHFFFAOYSA-N
XLogP5.17
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.67
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[3-fluoro-4-[4-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-cyclopropyl-4-[2-fluoro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]cyclohex-3-ene-1-carboxamide
CID 126662048
tert-butyl 4-[[3-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate
CID 24994032
tert-butyl 4-[[6-[4-[(1-hydroxy-3-nitrosopropan-2-yl)carbamoyl]cyclohexen-1-yl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 126662117
tert-butyl 4-[(4-amino-3-fluorophenoxy)methyl]piperidine-1-carboxylate
CID 164576765
N-[(2R)-2,3-dihydroxypropyl]-4-[2-fluoro-4-(piperidin-4-ylmethoxy)phenyl]cyclohex-3-ene-1-carboxamide
CID 144954139
tert-butyl 4-[[4-[4-[bis(2-hydroxyethyl)carbamoyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate
CID 118493329
tert-butyl 4-[[5-[4-(2,3-dihydroxypropylcarbamoyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 123411173
tert-butyl 4-[[6-[4-(4-hydroxypiperidine-1-carbonyl)cyclohexen-1-yl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 129104932
tert-butyl 4-[[4-[4-(3-methoxyiminoazetidine-1-carbonyl)cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate
CID 123293199
tert-butyl 4-[[4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-3-fluorophenoxy]methyl]piperidine-1-carboxylate
CID 142766778
tert-butyl 4-[[2-fluoro-4-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate
CID 126640250
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phthalic acid
CID 134579774

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-fluoro-4-[4-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-fluoro-4-[4-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate (CID 123249189) is tert-butyl 4-[[3-fluoro-4-[4-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-fluoro-4-[4-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-fluoro-4-[4-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate is CC(C)(CO)CNC(=O)C1CC=C(c2ccc(OCC3CCN(C(=O)OC(C)(C)C)CC3)cc2F)CC1.
What is the InChIKey of tert-butyl 4-[[3-fluoro-4-[4-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate?
The InChIKey is DMSNKQUFMSKHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43FN2O5/c1-28(2,3)37-27(35)32-14-12-20(13-15-32)17-36-23-10-11-24(25(30)16-23)21-6-8-22(9-7-21)26(34)31-18-29(4,5)19-33/h6,10-11,16,20,22,33H,7-9,12-15,17-19H2,1-5H3,(H,31,34).
What are the key properties of tert-butyl 4-[[3-fluoro-4-[4-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[3-fluoro-4-[4-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate has a molecular weight of 518.67 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-fluoro-4-[4-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 123249189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).