3-[1,3-dioxolan-2-yl-[(4-methoxy-7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)methyl]amino]propanoic acid

C16H19NO5 — CID 23044188

IUPAC3-[1,3-dioxolan-2-yl-[(4-methoxy-7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)methyl]amino]propanoic acid
SMILESCOc1ccc2c(c1)=C(CN(CCC(=O)O)C1OCCO1)C=2
InChIInChI=1S/C16H19NO5/c1-20-13-3-2-11-8-12(14(11)9-13)10-17(5-4-15(18)19)16-21-6-7-22-16/h2-3,8-9,16H,4-7,10H2,1H3,(H,18,19)
InChIKeyNQTOAOXJCLYDES-UHFFFAOYSA-N
MW305.33 g/mol
LogP-0.25
Rot. Bonds7

About 3-[1,3-dioxolan-2-yl-[(4-methoxy-7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)methyl]amino]propanoic acid

3-[1,3-dioxolan-2-yl-[(4-methoxy-7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)methyl]amino]propanoic acid (PubChem CID 23044188) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is 3-[1,3-dioxolan-2-yl-[(4-methoxy-7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[1,3-dioxolan-2-yl-[(4-methoxy-7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)methyl]amino]propanoic acid
PubChem CID23044188
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name3-[1,3-dioxolan-2-yl-[(4-methoxy-7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)methyl]amino]propanoic acid
SMILESCOc1ccc2c(c1)=C(CN(CCC(=O)O)C1OCCO1)C=2
InChIInChI=1S/C16H19NO5/c1-20-13-3-2-11-8-12(14(11)9-13)10-17(5-4-15(18)19)16-21-6-7-22-16/h2-3,8-9,16H,4-7,10H2,1H3,(H,18,19)
InChIKeyNQTOAOXJCLYDES-UHFFFAOYSA-N
XLogP-0.25
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[1,3-dioxolan-2-yl-[(4-methoxy-7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)methyl]amino]propanoic acid with MolForge

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Related Compounds

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3-[cyclopropyl-[(4-methoxy-6-methyl-2-pyridinyl)methyl]amino]propanoic acid
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3-[[2-(2,4-dimethoxyphenyl)-2-hydroxyethyl]-methylamino]propanoic acid
CID 82216782
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CID 66911535
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3-[4-(1,3-dioxolan-2-yl)-3-[(4-methoxyphenyl)methoxy]phenyl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[1,3-dioxolan-2-yl-[(4-methoxy-7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)methyl]amino]propanoic acid?
The IUPAC name of 3-[1,3-dioxolan-2-yl-[(4-methoxy-7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)methyl]amino]propanoic acid (CID 23044188) is 3-[1,3-dioxolan-2-yl-[(4-methoxy-7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[1,3-dioxolan-2-yl-[(4-methoxy-7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[1,3-dioxolan-2-yl-[(4-methoxy-7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)methyl]amino]propanoic acid is COc1ccc2c(c1)=C(CN(CCC(=O)O)C1OCCO1)C=2.
What is the InChIKey of 3-[1,3-dioxolan-2-yl-[(4-methoxy-7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)methyl]amino]propanoic acid?
The InChIKey is NQTOAOXJCLYDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-20-13-3-2-11-8-12(14(11)9-13)10-17(5-4-15(18)19)16-21-6-7-22-16/h2-3,8-9,16H,4-7,10H2,1H3,(H,18,19).
What are the key properties of 3-[1,3-dioxolan-2-yl-[(4-methoxy-7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)methyl]amino]propanoic acid?
3-[1,3-dioxolan-2-yl-[(4-methoxy-7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)methyl]amino]propanoic acid has a molecular weight of 305.33 g/mol, XLogP of -0.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-dioxolan-2-yl-[(4-methoxy-7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 23044188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).