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

C21H30N2O3 — CID 166854291

IUPAC1-[(2R,3S)-3-amino-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-1-yl]propane-1,2-dione
SMILESCC(=O)C(=O)N1CCC[C@H](N)[C@@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C21H30N2O3/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/h2-4,6-7,17-20H,5,8-14,22H2,1H3/t17?,18?,19-,20-/m0/s1
InChIKeySNPGNJNALYOBQH-GUMHCPJTSA-N
MW358.48 g/mol
LogP2.64
Rot. Bonds5

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

1-[(2R,3S)-3-amino-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-1-yl]propane-1,2-dione (PubChem CID 166854291) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 1-[(2R,3S)-3-amino-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-1-yl]propane-1,2-dione.

Molecular Properties

Compound Name1-[(2R,3S)-3-amino-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-1-yl]propane-1,2-dione
PubChem CID166854291
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name1-[(2R,3S)-3-amino-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-1-yl]propane-1,2-dione
SMILESCC(=O)C(=O)N1CCC[C@H](N)[C@@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C21H30N2O3/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/h2-4,6-7,17-20H,5,8-14,22H2,1H3/t17?,18?,19-,20-/m0/s1
InChIKeySNPGNJNALYOBQH-GUMHCPJTSA-N
XLogP2.64
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(2R,3S)-3-amino-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-1-yl]propane-1,2-dione with MolForge

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Related Compounds

(2S)-1-[(2R,3S)-3-amino-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 166854386
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-[3-amino-2-[[4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone
CID 166990388
1-[(2R,3S)-3-amino-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone
CID 166990634
1-[(2R,3S)-3-amino-2-[[4-(2,6-dimethylphenyl)cyclohexyl]oxymethyl]piperidin-1-yl]ethanone
CID 166854217
(2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylic acid
CID 146472089
3-amino-N-ethyl-2-[[4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxamide
CID 166854020
(2R)-1-acetyl-3-(dimethylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine
CID 130336178
(2R,3S)-3-amino-N-ethyl-2-[[4-[3-(fluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxamide
CID 166990421
butyl 3-amino-2-[[4-(3-hydroxyphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate;ethane
CID 163370217
1-[3-amino-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-2-methoxyethanone
CID 166854239

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-3-amino-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-1-yl]propane-1,2-dione?
The IUPAC name of 1-[(2R,3S)-3-amino-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-1-yl]propane-1,2-dione (CID 166854291) is 1-[(2R,3S)-3-amino-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-1-yl]propane-1,2-dione.
What is the SMILES notation for 1-[(2R,3S)-3-amino-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-1-yl]propane-1,2-dione?
The canonical SMILES for 1-[(2R,3S)-3-amino-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-1-yl]propane-1,2-dione is CC(=O)C(=O)N1CCC[C@H](N)[C@@H]1COC1CCC(c2ccccc2)CC1.
What is the InChIKey of 1-[(2R,3S)-3-amino-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-1-yl]propane-1,2-dione?
The InChIKey is SNPGNJNALYOBQH-GUMHCPJTSA-N. The full InChI is InChI=1S/C21H30N2O3/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/h2-4,6-7,17-20H,5,8-14,22H2,1H3/t17?,18?,19-,20-/m0/s1.
What are the key properties of 1-[(2R,3S)-3-amino-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-1-yl]propane-1,2-dione?
1-[(2R,3S)-3-amino-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-1-yl]propane-1,2-dione has a molecular weight of 358.48 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-3-amino-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-1-yl]propane-1,2-dione is sourced from PubChem (CID 166854291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).