methyl (2R)-3-amino-2-[[4-(2,3,5-trifluorophenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate

C20H27F3N2O3 — CID 166854002

IUPACmethyl (2R)-3-amino-2-[[4-(2,3,5-trifluorophenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCC(N)[C@@H]1COC1CCC(c2cc(F)cc(F)c2F)CC1
InChIInChI=1S/C20H27F3N2O3/c1-27-20(26)25-8-2-3-17(24)18(25)11-28-14-6-4-12(5-7-14)15-9-13(21)10-16(22)19(15)23/h9-10,12,14,17-18H,2-8,11,24H2,1H3/t12?,14?,17?,18-/m0/s1
InChIKeyWSUWVFFDQIRAQA-NSHWSYMASA-N
MW400.44 g/mol
LogP3.70
Rot. Bonds4

About methyl (2R)-3-amino-2-[[4-(2,3,5-trifluorophenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate

methyl (2R)-3-amino-2-[[4-(2,3,5-trifluorophenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate (PubChem CID 166854002) has the molecular formula C20H27F3N2O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is methyl (2R)-3-amino-2-[[4-(2,3,5-trifluorophenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-3-amino-2-[[4-(2,3,5-trifluorophenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate
PubChem CID166854002
Molecular FormulaC20H27F3N2O3
Molecular Weight400.44 g/mol
Exact Mass400.20
IUPAC Namemethyl (2R)-3-amino-2-[[4-(2,3,5-trifluorophenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCC(N)[C@@H]1COC1CCC(c2cc(F)cc(F)c2F)CC1
InChIInChI=1S/C20H27F3N2O3/c1-27-20(26)25-8-2-3-17(24)18(25)11-28-14-6-4-12(5-7-14)15-9-13(21)10-16(22)19(15)23/h9-10,12,14,17-18H,2-8,11,24H2,1H3/t12?,14?,17?,18-/m0/s1
InChIKeyWSUWVFFDQIRAQA-NSHWSYMASA-N
XLogP3.70
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze methyl (2R)-3-amino-2-[[4-(2,3,5-trifluorophenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

[(2R,3S)-3-amino-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone
CID 166854238
1-[3-amino-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-2-methoxyethanone
CID 166854239
methyl 3-amino-2-[[1-(3-fluorophenyl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate
CID 166990227
[(2R,3S)-3-amino-2-[[4-(2,3-difluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone
CID 166854133
methyl (2R,3S)-3-amino-2-[[1-(3-chlorophenyl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate
CID 166854379
[3-amino-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone
CID 166854390
methyl (2R,3S)-2-[[4-(2,6-difluorophenyl)cyclohexyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate
CID 130310270
ethyl 3-amino-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidine-1-carboxylate
CID 166990443
methyl 3-amino-2-[[1-(1,2,3,4-tetrahydropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate
CID 166990167
1-[(2R,3S)-3-amino-2-[[4-(2,6-dimethylphenyl)cyclohexyl]oxymethyl]piperidin-1-yl]ethanone
CID 166854217
1-[(2R,3S)-3-amino-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-1-yl]propane-1,2-dione
CID 166854291
1-[(2R,3S)-3-amino-2-[[4-[3-(fluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone
CID 166854083

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-amino-2-[[4-(2,3,5-trifluorophenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of methyl (2R)-3-amino-2-[[4-(2,3,5-trifluorophenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate (CID 166854002) is methyl (2R)-3-amino-2-[[4-(2,3,5-trifluorophenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl (2R)-3-amino-2-[[4-(2,3,5-trifluorophenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for methyl (2R)-3-amino-2-[[4-(2,3,5-trifluorophenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate is COC(=O)N1CCCC(N)[C@@H]1COC1CCC(c2cc(F)cc(F)c2F)CC1.
What is the InChIKey of methyl (2R)-3-amino-2-[[4-(2,3,5-trifluorophenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is WSUWVFFDQIRAQA-NSHWSYMASA-N. The full InChI is InChI=1S/C20H27F3N2O3/c1-27-20(26)25-8-2-3-17(24)18(25)11-28-14-6-4-12(5-7-14)15-9-13(21)10-16(22)19(15)23/h9-10,12,14,17-18H,2-8,11,24H2,1H3/t12?,14?,17?,18-/m0/s1.
What are the key properties of methyl (2R)-3-amino-2-[[4-(2,3,5-trifluorophenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate?
methyl (2R)-3-amino-2-[[4-(2,3,5-trifluorophenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 400.44 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-amino-2-[[4-(2,3,5-trifluorophenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 166854002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).