1-[(2R,3S)-3-amino-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one

C20H38N2O2 — CID 166854054

IUPAC1-[(2R,3S)-3-amino-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)C1CCC(OC[C@H]2[C@@H](N)CCCN2C(=O)C(C)(C)C)CC1
InChIInChI=1S/C20H38N2O2/c1-14(2)15-8-10-16(11-9-15)24-13-18-17(21)7-6-12-22(18)19(23)20(3,4)5/h14-18H,6-13,21H2,1-5H3/t15?,16?,17-,18-/m0/s1
InChIKeyLEVHHMNJMSMWGF-FOIPXRHGSA-N
MW338.54 g/mol
LogP3.58
Rot. Bonds4

About 1-[(2R,3S)-3-amino-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one

1-[(2R,3S)-3-amino-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 166854054) has the molecular formula C20H38N2O2 and a molecular weight of 338.54 g/mol. Its IUPAC name is 1-[(2R,3S)-3-amino-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(2R,3S)-3-amino-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID166854054
Molecular FormulaC20H38N2O2
Molecular Weight338.54 g/mol
Exact Mass338.29
IUPAC Name1-[(2R,3S)-3-amino-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)C1CCC(OC[C@H]2[C@@H](N)CCCN2C(=O)C(C)(C)C)CC1
InChIInChI=1S/C20H38N2O2/c1-14(2)15-8-10-16(11-9-15)24-13-18-17(21)7-6-12-22(18)19(23)20(3,4)5/h14-18H,6-13,21H2,1-5H3/t15?,16?,17-,18-/m0/s1
InChIKeyLEVHHMNJMSMWGF-FOIPXRHGSA-N
XLogP3.58
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.54
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-amino-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidine-1-carboxylate
CID 166990443
(2R,3S)-3-amino-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-N-propylpiperidine-1-carboxamide
CID 166854143
(2R,3S)-3-amino-N-(2-methoxyethyl)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidine-1-carboxamide
CID 166990378
[3-amino-2-[(4-methylcyclohexyl)oxymethyl]piperidin-1-yl]-cyclopropylmethanone
CID 166854080
(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-[[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
N-[(2R,3S)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide
CID 140802370
(2R,3S)-N-cyclopropyl-3-(methanesulfonamido)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidine-1-carboxamide
CID 130310170
tert-butyl 3-amino-2-(fluoromethyl)piperidine-1-carboxylate
CID 155895330
1-[3-amino-2-[[4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone
CID 166990388
(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-3-amine
CID 130335978

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-3-amino-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(2R,3S)-3-amino-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one (CID 166854054) is 1-[(2R,3S)-3-amino-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(2R,3S)-3-amino-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(2R,3S)-3-amino-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one is CC(C)C1CCC(OC[C@H]2[C@@H](N)CCCN2C(=O)C(C)(C)C)CC1.
What is the InChIKey of 1-[(2R,3S)-3-amino-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is LEVHHMNJMSMWGF-FOIPXRHGSA-N. The full InChI is InChI=1S/C20H38N2O2/c1-14(2)15-8-10-16(11-9-15)24-13-18-17(21)7-6-12-22(18)19(23)20(3,4)5/h14-18H,6-13,21H2,1-5H3/t15?,16?,17-,18-/m0/s1.
What are the key properties of 1-[(2R,3S)-3-amino-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
1-[(2R,3S)-3-amino-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 338.54 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-3-amino-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 166854054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).