(2S)-1-[(2R,3S)-3-amino-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-1-yl]-2-hydroxypropan-1-one

C21H32N2O3 — CID 166854386

IUPAC(2S)-1-[(2R,3S)-3-amino-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-1-yl]-2-hydroxypropan-1-one
SMILESC[C@H](O)C(=O)N1CCC[C@H](N)[C@@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C21H32N2O3/c1-15(24)21(25)23-13-5-8-19(22)20(23)14-26-18-11-9-17(10-12-18)16-6-3-2-4-7-16/h2-4,6-7,15,17-20,24H,5,8-14,22H2,1H3/t15-,17?,18?,19-,20-/m0/s1
InChIKeyACVZOKRGEHJDSP-SSXGPBTGSA-N
MW360.50 g/mol
LogP2.43
Rot. Bonds5

About (2S)-1-[(2R,3S)-3-amino-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-1-yl]-2-hydroxypropan-1-one

(2S)-1-[(2R,3S)-3-amino-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-1-yl]-2-hydroxypropan-1-one (PubChem CID 166854386) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is (2S)-1-[(2R,3S)-3-amino-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-1-yl]-2-hydroxypropan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2R,3S)-3-amino-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-1-yl]-2-hydroxypropan-1-one
PubChem CID166854386
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name(2S)-1-[(2R,3S)-3-amino-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-1-yl]-2-hydroxypropan-1-one
SMILESC[C@H](O)C(=O)N1CCC[C@H](N)[C@@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C21H32N2O3/c1-15(24)21(25)23-13-5-8-19(22)20(23)14-26-18-11-9-17(10-12-18)16-6-3-2-4-7-16/h2-4,6-7,15,17-20,24H,5,8-14,22H2,1H3/t15-,17?,18?,19-,20-/m0/s1
InChIKeyACVZOKRGEHJDSP-SSXGPBTGSA-N
XLogP2.43
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R,3S)-3-amino-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-1-yl]propane-1,2-dione
CID 166854291
N-[(2R,3S)-1-(2-hydroxypropanoyl)-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide
CID 146472024
1-[(2R,3S)-3-amino-2-[(3-phenylcyclopentyl)oxymethyl]piperidin-1-yl]ethanone
CID 166854328
1-[(2R,3S)-3-amino-2-[[4-[3-(fluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone
CID 166854083
1-[(2R,3S)-3-amino-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone
CID 166990634
butyl 3-amino-2-[[4-(3-hydroxyphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate;ethane
CID 163370217
1-[(2R,3S)-3-amino-2-[[4-(2,6-dimethylphenyl)cyclohexyl]oxymethyl]piperidin-1-yl]ethanone
CID 166854217
1-[3-amino-2-[[4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone
CID 166990388
(2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylic acid
CID 146472089
(2R,3S)-3-amino-N-ethyl-2-[[4-[3-(fluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxamide
CID 166990421
1-[3-amino-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-2-methoxyethanone
CID 166854239
methyl (2S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
CID 175456724

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R,3S)-3-amino-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-1-yl]-2-hydroxypropan-1-one?
The IUPAC name of (2S)-1-[(2R,3S)-3-amino-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-1-yl]-2-hydroxypropan-1-one (CID 166854386) is (2S)-1-[(2R,3S)-3-amino-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-1-yl]-2-hydroxypropan-1-one.
What is the SMILES notation for (2S)-1-[(2R,3S)-3-amino-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-1-yl]-2-hydroxypropan-1-one?
The canonical SMILES for (2S)-1-[(2R,3S)-3-amino-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-1-yl]-2-hydroxypropan-1-one is C[C@H](O)C(=O)N1CCC[C@H](N)[C@@H]1COC1CCC(c2ccccc2)CC1.
What is the InChIKey of (2S)-1-[(2R,3S)-3-amino-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-1-yl]-2-hydroxypropan-1-one?
The InChIKey is ACVZOKRGEHJDSP-SSXGPBTGSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-15(24)21(25)23-13-5-8-19(22)20(23)14-26-18-11-9-17(10-12-18)16-6-3-2-4-7-16/h2-4,6-7,15,17-20,24H,5,8-14,22H2,1H3/t15-,17?,18?,19-,20-/m0/s1.
What are the key properties of (2S)-1-[(2R,3S)-3-amino-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-1-yl]-2-hydroxypropan-1-one?
(2S)-1-[(2R,3S)-3-amino-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-1-yl]-2-hydroxypropan-1-one has a molecular weight of 360.50 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R,3S)-3-amino-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-1-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 166854386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).