(1S,2S,3S,4R,5R)-2-amino-4-(4-benzylpiperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol

C18H26N2O3 — CID 25314477

IUPAC(1S,2S,3S,4R,5R)-2-amino-4-(4-benzylpiperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESN[C@H]1[C@H](O)[C@@H](N2CCC(Cc3ccccc3)CC2)[C@@H]2OC[C@H]1O2
InChIInChI=1S/C18H26N2O3/c19-15-14-11-22-18(23-14)16(17(15)21)20-8-6-13(7-9-20)10-12-4-2-1-3-5-12/h1-5,13-18,21H,6-11,19H2/t14-,15-,16-,17+,18-/m1/s1
InChIKeyMSJXHALFCRWCRW-HSFUPAIVSA-N
MW318.42 g/mol
LogP0.75
Rot. Bonds3

About (1S,2S,3S,4R,5R)-2-amino-4-(4-benzylpiperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol

(1S,2S,3S,4R,5R)-2-amino-4-(4-benzylpiperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 25314477) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is (1S,2S,3S,4R,5R)-2-amino-4-(4-benzylpiperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1S,2S,3S,4R,5R)-2-amino-4-(4-benzylpiperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID25314477
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name(1S,2S,3S,4R,5R)-2-amino-4-(4-benzylpiperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESN[C@H]1[C@H](O)[C@@H](N2CCC(Cc3ccccc3)CC2)[C@@H]2OC[C@H]1O2
InChIInChI=1S/C18H26N2O3/c19-15-14-11-22-18(23-14)16(17(15)21)20-8-6-13(7-9-20)10-12-4-2-1-3-5-12/h1-5,13-18,21H,6-11,19H2/t14-,15-,16-,17+,18-/m1/s1
InChIKeyMSJXHALFCRWCRW-HSFUPAIVSA-N
XLogP0.75
TPSA67.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R,5R)-2-amino-4-(4-benzylpiperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1S,2S,3S,4R,5R)-2-amino-4-(4-benzylpiperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 25314477) is (1S,2S,3S,4R,5R)-2-amino-4-(4-benzylpiperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1S,2S,3S,4R,5R)-2-amino-4-(4-benzylpiperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1S,2S,3S,4R,5R)-2-amino-4-(4-benzylpiperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol is N[C@H]1[C@H](O)[C@@H](N2CCC(Cc3ccccc3)CC2)[C@@H]2OC[C@H]1O2.
What is the InChIKey of (1S,2S,3S,4R,5R)-2-amino-4-(4-benzylpiperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The InChIKey is MSJXHALFCRWCRW-HSFUPAIVSA-N. The full InChI is InChI=1S/C18H26N2O3/c19-15-14-11-22-18(23-14)16(17(15)21)20-8-6-13(7-9-20)10-12-4-2-1-3-5-12/h1-5,13-18,21H,6-11,19H2/t14-,15-,16-,17+,18-/m1/s1.
What are the key properties of (1S,2S,3S,4R,5R)-2-amino-4-(4-benzylpiperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
(1S,2S,3S,4R,5R)-2-amino-4-(4-benzylpiperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 318.42 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R,5R)-2-amino-4-(4-benzylpiperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 25314477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).