2-[(4-amino-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl)oxy]propanoic acid

C16H21NO6 — CID 123463377

IUPAC2-[(4-amino-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl)oxy]propanoic acid
SMILESCC(OC1C(N)C2OCC(O2)C1OCc1ccccc1)C(=O)O
InChIInChI=1S/C16H21NO6/c1-9(15(18)19)22-14-12(17)16-21-8-11(23-16)13(14)20-7-10-5-3-2-4-6-10/h2-6,9,11-14,16H,7-8,17H2,1H3,(H,18,19)
InChIKeyCGZBASZXDPWHPI-UHFFFAOYSA-N
MW323.35 g/mol
LogP0.51
Rot. Bonds6

About 2-[(4-amino-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl)oxy]propanoic acid

2-[(4-amino-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl)oxy]propanoic acid (PubChem CID 123463377) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-[(4-amino-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl)oxy]propanoic acid.

Molecular Properties

Compound Name2-[(4-amino-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl)oxy]propanoic acid
PubChem CID123463377
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Name2-[(4-amino-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl)oxy]propanoic acid
SMILESCC(OC1C(N)C2OCC(O2)C1OCc1ccccc1)C(=O)O
InChIInChI=1S/C16H21NO6/c1-9(15(18)19)22-14-12(17)16-21-8-11(23-16)13(14)20-7-10-5-3-2-4-6-10/h2-6,9,11-14,16H,7-8,17H2,1H3,(H,18,19)
InChIKeyCGZBASZXDPWHPI-UHFFFAOYSA-N
XLogP0.51
TPSA100.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(4-amino-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl)oxy]propanoic acid with MolForge

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Related Compounds

(2R)-2-[[(2S,3R,4R)-4-azido-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid
CID 86712096
N-[2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 135067404
2-methoxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74021074
[(1R,2R,3S,4R,5R)-4-acetyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 14033686
(1R,2S,3S,4R,5R)-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 12905001
(2R,4R,6R)-5-phenylmethoxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 88623037
(1S,2S,4S,6S)-5-phenylmethoxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 170910139
(1S,2R,3S,4R,5R)-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,4-diol
CID 99123038
(1R,2R,4R,5S,6R)-5-phenylmethoxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 10900554
(1R,2R,3S,4R,5R)-4-chloro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 10880183
(1R,2R,3R,4R,5R)-3-ethoxy-4-methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane
CID 67930823
2,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-3-carbaldehyde
CID 123219168

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl)oxy]propanoic acid?
The IUPAC name of 2-[(4-amino-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl)oxy]propanoic acid (CID 123463377) is 2-[(4-amino-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl)oxy]propanoic acid.
What is the SMILES notation for 2-[(4-amino-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl)oxy]propanoic acid?
The canonical SMILES for 2-[(4-amino-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl)oxy]propanoic acid is CC(OC1C(N)C2OCC(O2)C1OCc1ccccc1)C(=O)O.
What is the InChIKey of 2-[(4-amino-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl)oxy]propanoic acid?
The InChIKey is CGZBASZXDPWHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6/c1-9(15(18)19)22-14-12(17)16-21-8-11(23-16)13(14)20-7-10-5-3-2-4-6-10/h2-6,9,11-14,16H,7-8,17H2,1H3,(H,18,19).
What are the key properties of 2-[(4-amino-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl)oxy]propanoic acid?
2-[(4-amino-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl)oxy]propanoic acid has a molecular weight of 323.35 g/mol, XLogP of 0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl)oxy]propanoic acid is sourced from PubChem (CID 123463377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).