3-amino-3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid

C12H14FNO4 — CID 117390644

IUPAC3-amino-3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
SMILESNC(CC(=O)O)c1cc(F)c2c(c1)OCCCO2
InChIInChI=1S/C12H14FNO4/c13-8-4-7(9(14)6-11(15)16)5-10-12(8)18-3-1-2-17-10/h4-5,9H,1-3,6,14H2,(H,15,16)
InChIKeyXCTVPMWVRGMZTF-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.46
Rot. Bonds3

About 3-amino-3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid

3-amino-3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid (PubChem CID 117390644) has the molecular formula C12H14FNO4 and a molecular weight of 255.24 g/mol. Its IUPAC name is 3-amino-3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
PubChem CID117390644
Molecular FormulaC12H14FNO4
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Name3-amino-3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
SMILESNC(CC(=O)O)c1cc(F)c2c(c1)OCCCO2
InChIInChI=1S/C12H14FNO4/c13-8-4-7(9(14)6-11(15)16)5-10-12(8)18-3-1-2-17-10/h4-5,9H,1-3,6,14H2,(H,15,16)
InChIKeyXCTVPMWVRGMZTF-UHFFFAOYSA-N
XLogP1.46
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-amino-3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117354502
3-amino-3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanoic acid
CID 117390640
(3S)-3-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoic acid
CID 61149784
3-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoic acid
CID 43143806
2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetic acid
CID 117328174
3-amino-3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 117431951
2-amino-2-(8-fluoro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)acetic acid
CID 117395790
methyl 2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
CID 117357003
3-amino-3-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]propanoic acid
CID 117390641
4-amino-4-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid
CID 117482161
1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
CID 117287632
O-[(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]hydroxylamine
CID 117303633

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid?
The IUPAC name of 3-amino-3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid (CID 117390644) is 3-amino-3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid.
What is the SMILES notation for 3-amino-3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid?
The canonical SMILES for 3-amino-3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid is NC(CC(=O)O)c1cc(F)c2c(c1)OCCCO2.
What is the InChIKey of 3-amino-3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid?
The InChIKey is XCTVPMWVRGMZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4/c13-8-4-7(9(14)6-11(15)16)5-10-12(8)18-3-1-2-17-10/h4-5,9H,1-3,6,14H2,(H,15,16).
What are the key properties of 3-amino-3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid?
3-amino-3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid has a molecular weight of 255.24 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid is sourced from PubChem (CID 117390644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).