(2R)-1-[2-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]ethoxy]-3-(4-methylmorpholin-4-ium-4-yl)propan-2-ol

C17H32NO4+ — CID 100798941

IUPAC(2R)-1-[2-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]ethoxy]-3-(4-methylmorpholin-4-ium-4-yl)propan-2-ol
SMILESC[N+]1(C[C@@H](O)COCCO[C@@H]2C[C@@H]3CC[C@@H]2C3)CCOCC1
InChIInChI=1S/C17H32NO4/c1-18(4-6-20-7-5-18)12-16(19)13-21-8-9-22-17-11-14-2-3-15(17)10-14/h14-17,19H,2-13H2,1H3/q+1/t14-,15-,16-,17-/m1/s1
InChIKeyAAKUNFYHSUBHKE-QBPKDAKJSA-N
MW314.45 g/mol
LogP1.05
Rot. Bonds8

About (2R)-1-[2-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]ethoxy]-3-(4-methylmorpholin-4-ium-4-yl)propan-2-ol

(2R)-1-[2-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]ethoxy]-3-(4-methylmorpholin-4-ium-4-yl)propan-2-ol (PubChem CID 100798941) has the molecular formula C17H32NO4+ and a molecular weight of 314.45 g/mol. Its IUPAC name is (2R)-1-[2-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]ethoxy]-3-(4-methylmorpholin-4-ium-4-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[2-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]ethoxy]-3-(4-methylmorpholin-4-ium-4-yl)propan-2-ol
PubChem CID100798941
Molecular FormulaC17H32NO4+
Molecular Weight314.45 g/mol
Exact Mass314.23
IUPAC Name(2R)-1-[2-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]ethoxy]-3-(4-methylmorpholin-4-ium-4-yl)propan-2-ol
SMILESC[N+]1(C[C@@H](O)COCCO[C@@H]2C[C@@H]3CC[C@@H]2C3)CCOCC1
InChIInChI=1S/C17H32NO4/c1-18(4-6-20-7-5-18)12-16(19)13-21-8-9-22-17-11-14-2-3-15(17)10-14/h14-17,19H,2-13H2,1H3/q+1/t14-,15-,16-,17-/m1/s1
InChIKeyAAKUNFYHSUBHKE-QBPKDAKJSA-N
XLogP1.05
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (2R)-1-[2-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]ethoxy]-3-(4-methylmorpholin-4-ium-4-yl)propan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

1-[2-(2-bicyclo[2.2.1]heptanyloxy)ethoxy]-3-(4-methylmorpholin-4-ium-4-yl)propan-2-ol
CID 91670495
1,3-bis(4-methylmorpholin-4-ium-4-yl)propan-2-ol diiodide
CID 46785787
1-(2-bicyclo[2.2.1]heptanyloxy)propan-2-ol
CID 73302120
2-(2-methoxyethoxy)bicyclo[2.2.1]heptane
CID 12652893
(2R)-1-(4-methylmorpholin-4-ium-4-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7689979
(2S)-1-(4-bromophenoxy)-3-(4-methylmorpholin-4-ium-4-yl)propan-2-ol
CID 7165667
1-(4-bromophenoxy)-3-(4-methylmorpholin-4-ium-4-yl)propan-2-ol
CID 16807123
(2S)-1-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-morpholin-4-ylpropan-2-ol
CID 124853914
1-(4-methylmorpholin-4-ium-4-yl)-3-phenoxypropan-2-ol
CID 23937938
CID 154594551
CID 154594551
2-hexoxybicyclo[2.2.1]heptane
CID 56615606
4-(2-bicyclo[2.2.1]heptanyloxy)butanal
CID 54143270

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]ethoxy]-3-(4-methylmorpholin-4-ium-4-yl)propan-2-ol?
The IUPAC name of (2R)-1-[2-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]ethoxy]-3-(4-methylmorpholin-4-ium-4-yl)propan-2-ol (CID 100798941) is (2R)-1-[2-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]ethoxy]-3-(4-methylmorpholin-4-ium-4-yl)propan-2-ol.
What is the SMILES notation for (2R)-1-[2-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]ethoxy]-3-(4-methylmorpholin-4-ium-4-yl)propan-2-ol?
The canonical SMILES for (2R)-1-[2-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]ethoxy]-3-(4-methylmorpholin-4-ium-4-yl)propan-2-ol is C[N+]1(C[C@@H](O)COCCO[C@@H]2C[C@@H]3CC[C@@H]2C3)CCOCC1.
What is the InChIKey of (2R)-1-[2-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]ethoxy]-3-(4-methylmorpholin-4-ium-4-yl)propan-2-ol?
The InChIKey is AAKUNFYHSUBHKE-QBPKDAKJSA-N. The full InChI is InChI=1S/C17H32NO4/c1-18(4-6-20-7-5-18)12-16(19)13-21-8-9-22-17-11-14-2-3-15(17)10-14/h14-17,19H,2-13H2,1H3/q+1/t14-,15-,16-,17-/m1/s1.
What are the key properties of (2R)-1-[2-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]ethoxy]-3-(4-methylmorpholin-4-ium-4-yl)propan-2-ol?
(2R)-1-[2-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]ethoxy]-3-(4-methylmorpholin-4-ium-4-yl)propan-2-ol has a molecular weight of 314.45 g/mol, XLogP of 1.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]ethoxy]-3-(4-methylmorpholin-4-ium-4-yl)propan-2-ol is sourced from PubChem (CID 100798941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).