3-[(2R,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butoxy]pentan-1-ol

C17H33NO4 — CID 170758733

IUPAC3-[(2R,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butoxy]pentan-1-ol
SMILESCCC(CCO)OC[C@@H](N)[C@@H](C)OCC12CCC(CC1)OC2
InChIInChI=1S/C17H33NO4/c1-3-14(6-9-19)20-10-16(18)13(2)21-11-17-7-4-15(5-8-17)22-12-17/h13-16,19H,3-12,18H2,1-2H3/t13-,14?,15?,16-,17?/m1/s1
InChIKeyVGQPWSYPTABFTP-HHPWFTGOSA-N
MW315.45 g/mol
LogP1.86
Rot. Bonds10

About 3-[(2R,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butoxy]pentan-1-ol

3-[(2R,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butoxy]pentan-1-ol (PubChem CID 170758733) has the molecular formula C17H33NO4 and a molecular weight of 315.45 g/mol. Its IUPAC name is 3-[(2R,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butoxy]pentan-1-ol.

Molecular Properties

Compound Name3-[(2R,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butoxy]pentan-1-ol
PubChem CID170758733
Molecular FormulaC17H33NO4
Molecular Weight315.45 g/mol
Exact Mass315.24
IUPAC Name3-[(2R,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butoxy]pentan-1-ol
SMILESCCC(CCO)OC[C@@H](N)[C@@H](C)OCC12CCC(CC1)OC2
InChIInChI=1S/C17H33NO4/c1-3-14(6-9-19)20-10-16(18)13(2)21-11-17-7-4-15(5-8-17)22-12-17/h13-16,19H,3-12,18H2,1-2H3/t13-,14?,15?,16-,17?/m1/s1
InChIKeyVGQPWSYPTABFTP-HHPWFTGOSA-N
XLogP1.86
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.45
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butoxy]pentan-1-ol?
The IUPAC name of 3-[(2R,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butoxy]pentan-1-ol (CID 170758733) is 3-[(2R,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butoxy]pentan-1-ol.
What is the SMILES notation for 3-[(2R,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butoxy]pentan-1-ol?
The canonical SMILES for 3-[(2R,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butoxy]pentan-1-ol is CCC(CCO)OC[C@@H](N)[C@@H](C)OCC12CCC(CC1)OC2.
What is the InChIKey of 3-[(2R,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butoxy]pentan-1-ol?
The InChIKey is VGQPWSYPTABFTP-HHPWFTGOSA-N. The full InChI is InChI=1S/C17H33NO4/c1-3-14(6-9-19)20-10-16(18)13(2)21-11-17-7-4-15(5-8-17)22-12-17/h13-16,19H,3-12,18H2,1-2H3/t13-,14?,15?,16-,17?/m1/s1.
What are the key properties of 3-[(2R,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butoxy]pentan-1-ol?
3-[(2R,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butoxy]pentan-1-ol has a molecular weight of 315.45 g/mol, XLogP of 1.86, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butoxy]pentan-1-ol is sourced from PubChem (CID 170758733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).