(2S,3R)-2-amino-3-[(1R)-1-cyclohexylethoxy]-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]butan-1-one

C19H36N2O3 — CID 171593995

IUPAC(2S,3R)-2-amino-3-[(1R)-1-cyclohexylethoxy]-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]butan-1-one
SMILESCOC[C@H]1CCCN(C(=O)[C@@H](N)[C@@H](C)O[C@H](C)C2CCCCC2)C1
InChIInChI=1S/C19H36N2O3/c1-14(17-9-5-4-6-10-17)24-15(2)18(20)19(22)21-11-7-8-16(12-21)13-23-3/h14-18H,4-13,20H2,1-3H3/t14-,15-,16+,18+/m1/s1
InChIKeyONCMQAJGBZUIAQ-CBZIJGRNSA-N
MW340.51 g/mol
LogP2.57
Rot. Bonds7

About (2S,3R)-2-amino-3-[(1R)-1-cyclohexylethoxy]-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]butan-1-one

(2S,3R)-2-amino-3-[(1R)-1-cyclohexylethoxy]-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]butan-1-one (PubChem CID 171593995) has the molecular formula C19H36N2O3 and a molecular weight of 340.51 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-[(1R)-1-cyclohexylethoxy]-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-[(1R)-1-cyclohexylethoxy]-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]butan-1-one
PubChem CID171593995
Molecular FormulaC19H36N2O3
Molecular Weight340.51 g/mol
Exact Mass340.27
IUPAC Name(2S,3R)-2-amino-3-[(1R)-1-cyclohexylethoxy]-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]butan-1-one
SMILESCOC[C@H]1CCCN(C(=O)[C@@H](N)[C@@H](C)O[C@H](C)C2CCCCC2)C1
InChIInChI=1S/C19H36N2O3/c1-14(17-9-5-4-6-10-17)24-15(2)18(20)19(22)21-11-7-8-16(12-21)13-23-3/h14-18H,4-13,20H2,1-3H3/t14-,15-,16+,18+/m1/s1
InChIKeyONCMQAJGBZUIAQ-CBZIJGRNSA-N
XLogP2.57
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(4,4-difluorocyclohexyl)methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]acetamide;ethane
CID 164603899
N-[3-[(4,4-difluorocyclohexyl)methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]acetamide
CID 164603900
(2S,3R)-2-amino-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4,4-dimethylpiperidin-1-yl)butan-1-one
CID 164604108
N-[3-[(4,4-difluorocyclohexyl)methoxy]-1-oxo-1-[4-(trifluoromethoxy)piperidin-1-yl]butan-2-yl]acetamide
CID 164604109
(2S,3R)-2-amino-3-[(4,4-difluorocyclohexyl)methoxy]-1-morpholin-4-ylbutan-1-one
CID 164604473
(2S,3R)-2-amino-3-[(4,4-difluorocyclohexyl)methoxy]-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one
CID 164604915
(2S,3R)-2-amino-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4,4-difluoropiperidin-1-yl)butan-1-one
CID 164604981
N-[3-[(4,4-difluorocyclohexyl)methoxy]-1-(4,4-difluoropiperidin-1-yl)-1-oxobutan-2-yl]acetamide
CID 164605028
(2S,3R)-2-amino-3-[(4,4-difluorocyclohexyl)methoxy]-1-[4-(trifluoromethoxy)piperidin-1-yl]butan-1-one
CID 164605044
N-[3-(cyclohexylmethoxy)-1-(4,4-difluoropiperidin-1-yl)-1-oxobutan-2-yl]acetamide
CID 170755478
N-[3-[(4,4-difluorocyclohexyl)methoxy]-1-(4,4-difluoropiperidin-1-yl)-1-oxobutan-2-yl]acetamide;ethane
CID 170755531
N-[1-[3-(methoxymethyl)piperidin-1-yl]-1-oxo-3-[[4-(trifluoromethoxy)cyclohexyl]methoxy]butan-2-yl]-2-methylpropanamide
CID 170757775

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-[(1R)-1-cyclohexylethoxy]-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]butan-1-one?
The IUPAC name of (2S,3R)-2-amino-3-[(1R)-1-cyclohexylethoxy]-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]butan-1-one (CID 171593995) is (2S,3R)-2-amino-3-[(1R)-1-cyclohexylethoxy]-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for (2S,3R)-2-amino-3-[(1R)-1-cyclohexylethoxy]-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for (2S,3R)-2-amino-3-[(1R)-1-cyclohexylethoxy]-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]butan-1-one is COC[C@H]1CCCN(C(=O)[C@@H](N)[C@@H](C)O[C@H](C)C2CCCCC2)C1.
What is the InChIKey of (2S,3R)-2-amino-3-[(1R)-1-cyclohexylethoxy]-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]butan-1-one?
The InChIKey is ONCMQAJGBZUIAQ-CBZIJGRNSA-N. The full InChI is InChI=1S/C19H36N2O3/c1-14(17-9-5-4-6-10-17)24-15(2)18(20)19(22)21-11-7-8-16(12-21)13-23-3/h14-18H,4-13,20H2,1-3H3/t14-,15-,16+,18+/m1/s1.
What are the key properties of (2S,3R)-2-amino-3-[(1R)-1-cyclohexylethoxy]-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]butan-1-one?
(2S,3R)-2-amino-3-[(1R)-1-cyclohexylethoxy]-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]butan-1-one has a molecular weight of 340.51 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-[(1R)-1-cyclohexylethoxy]-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 171593995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).