(2S,3R)-2-amino-3-[(4-methoxycyclohexyl)methoxy]-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]butan-1-one

C19H36N2O4 — CID 164603913

IUPAC(2S,3R)-2-amino-3-[(4-methoxycyclohexyl)methoxy]-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]butan-1-one
SMILESCOC[C@H]1CCCN(C(=O)[C@@H](N)[C@@H](C)OCC2CCC(OC)CC2)C1
InChIInChI=1S/C19H36N2O4/c1-14(25-13-15-6-8-17(24-3)9-7-15)18(20)19(22)21-10-4-5-16(11-21)12-23-2/h14-18H,4-13,20H2,1-3H3/t14-,15?,16+,17?,18+/m1/s1
InChIKeyGFNCNCWBYVMLFO-WPAISBQESA-N
MW356.51 g/mol
LogP1.81
Rot. Bonds8

About (2S,3R)-2-amino-3-[(4-methoxycyclohexyl)methoxy]-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]butan-1-one

(2S,3R)-2-amino-3-[(4-methoxycyclohexyl)methoxy]-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]butan-1-one (PubChem CID 164603913) has the molecular formula C19H36N2O4 and a molecular weight of 356.51 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-[(4-methoxycyclohexyl)methoxy]-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-[(4-methoxycyclohexyl)methoxy]-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]butan-1-one
PubChem CID164603913
Molecular FormulaC19H36N2O4
Molecular Weight356.51 g/mol
Exact Mass356.27
IUPAC Name(2S,3R)-2-amino-3-[(4-methoxycyclohexyl)methoxy]-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]butan-1-one
SMILESCOC[C@H]1CCCN(C(=O)[C@@H](N)[C@@H](C)OCC2CCC(OC)CC2)C1
InChIInChI=1S/C19H36N2O4/c1-14(25-13-15-6-8-17(24-3)9-7-15)18(20)19(22)21-10-4-5-16(11-21)12-23-2/h14-18H,4-13,20H2,1-3H3/t14-,15?,16+,17?,18+/m1/s1
InChIKeyGFNCNCWBYVMLFO-WPAISBQESA-N
XLogP1.81
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-[(4-methoxycyclohexyl)methoxy]-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]butan-1-one?
The IUPAC name of (2S,3R)-2-amino-3-[(4-methoxycyclohexyl)methoxy]-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]butan-1-one (CID 164603913) is (2S,3R)-2-amino-3-[(4-methoxycyclohexyl)methoxy]-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for (2S,3R)-2-amino-3-[(4-methoxycyclohexyl)methoxy]-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for (2S,3R)-2-amino-3-[(4-methoxycyclohexyl)methoxy]-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]butan-1-one is COC[C@H]1CCCN(C(=O)[C@@H](N)[C@@H](C)OCC2CCC(OC)CC2)C1.
What is the InChIKey of (2S,3R)-2-amino-3-[(4-methoxycyclohexyl)methoxy]-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]butan-1-one?
The InChIKey is GFNCNCWBYVMLFO-WPAISBQESA-N. The full InChI is InChI=1S/C19H36N2O4/c1-14(25-13-15-6-8-17(24-3)9-7-15)18(20)19(22)21-10-4-5-16(11-21)12-23-2/h14-18H,4-13,20H2,1-3H3/t14-,15?,16+,17?,18+/m1/s1.
What are the key properties of (2S,3R)-2-amino-3-[(4-methoxycyclohexyl)methoxy]-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]butan-1-one?
(2S,3R)-2-amino-3-[(4-methoxycyclohexyl)methoxy]-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]butan-1-one has a molecular weight of 356.51 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-[(4-methoxycyclohexyl)methoxy]-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 164603913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).