2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-3-methoxypropan-1-ol

C13H25NO3 — CID 114155618

IUPAC2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-3-methoxypropan-1-ol
SMILESCOCC(CO)NC1C2CCCOC2C1(C)C
InChIInChI=1S/C13H25NO3/c1-13(2)11(14-9(7-15)8-16-3)10-5-4-6-17-12(10)13/h9-12,14-15H,4-8H2,1-3H3
InChIKeyFITCHCQDRGZBOS-UHFFFAOYSA-N
MW243.35 g/mol
LogP0.79
Rot. Bonds5

About 2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-3-methoxypropan-1-ol

2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-3-methoxypropan-1-ol (PubChem CID 114155618) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-3-methoxypropan-1-ol.

Molecular Properties

Compound Name2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-3-methoxypropan-1-ol
PubChem CID114155618
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-3-methoxypropan-1-ol
SMILESCOCC(CO)NC1C2CCCOC2C1(C)C
InChIInChI=1S/C13H25NO3/c1-13(2)11(14-9(7-15)8-16-3)10-5-4-6-17-12(10)13/h9-12,14-15H,4-8H2,1-3H3
InChIKeyFITCHCQDRGZBOS-UHFFFAOYSA-N
XLogP0.79
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-3-methoxypropan-1-ol?
The IUPAC name of 2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-3-methoxypropan-1-ol (CID 114155618) is 2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-3-methoxypropan-1-ol.
What is the SMILES notation for 2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-3-methoxypropan-1-ol?
The canonical SMILES for 2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-3-methoxypropan-1-ol is COCC(CO)NC1C2CCCOC2C1(C)C.
What is the InChIKey of 2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-3-methoxypropan-1-ol?
The InChIKey is FITCHCQDRGZBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-13(2)11(14-9(7-15)8-16-3)10-5-4-6-17-12(10)13/h9-12,14-15H,4-8H2,1-3H3.
What are the key properties of 2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-3-methoxypropan-1-ol?
2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-3-methoxypropan-1-ol has a molecular weight of 243.35 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-3-methoxypropan-1-ol is sourced from PubChem (CID 114155618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).