3-amino-3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanoic acid

C12H14FNO4 — CID 117390640

IUPAC3-amino-3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanoic acid
SMILESNC(CC(=O)O)c1c(F)ccc2c1OCCCO2
InChIInChI=1S/C12H14FNO4/c13-7-2-3-9-12(18-5-1-4-17-9)11(7)8(14)6-10(15)16/h2-3,8H,1,4-6,14H2,(H,15,16)
InChIKeyDYKGJMVUIGEBGX-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.46
Rot. Bonds3

About 3-amino-3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanoic acid

3-amino-3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanoic acid (PubChem CID 117390640) has the molecular formula C12H14FNO4 and a molecular weight of 255.24 g/mol. Its IUPAC name is 3-amino-3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanoic acid
PubChem CID117390640
Molecular FormulaC12H14FNO4
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Name3-amino-3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanoic acid
SMILESNC(CC(=O)O)c1c(F)ccc2c1OCCCO2
InChIInChI=1S/C12H14FNO4/c13-7-2-3-9-12(18-5-1-4-17-9)11(7)8(14)6-10(15)16/h2-3,8H,1,4-6,14H2,(H,15,16)
InChIKeyDYKGJMVUIGEBGX-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

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Launch Full Analysis

Related Compounds

3-amino-3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 117390644
methyl 2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-hydroxyacetate
CID 117393530
3-amino-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117426583
4-amino-4-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid
CID 117421363
(3R)-3-amino-3-(2,3,6-trifluorophenyl)propanoic acid;hydrochloride
CID 162344590
3-amino-3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117354502
2-amino-2-(8-fluoro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)acetic acid
CID 117395790
4-amino-4-(6-fluoro-2,3-dihydro-1-benzofuran-7-yl)butanoic acid
CID 117350314
3-amino-3-(3-bromo-2,6-difluorophenyl)propanoic acid
CID 117449262
4-amino-4-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid
CID 117482161
3-amino-3-(2-chloro-6-fluoro-3-hydroxyphenyl)propanoic acid
CID 84796514
3-amino-3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 117431951

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanoic acid?
The IUPAC name of 3-amino-3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanoic acid (CID 117390640) is 3-amino-3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanoic acid.
What is the SMILES notation for 3-amino-3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanoic acid?
The canonical SMILES for 3-amino-3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanoic acid is NC(CC(=O)O)c1c(F)ccc2c1OCCCO2.
What is the InChIKey of 3-amino-3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanoic acid?
The InChIKey is DYKGJMVUIGEBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4/c13-7-2-3-9-12(18-5-1-4-17-9)11(7)8(14)6-10(15)16/h2-3,8H,1,4-6,14H2,(H,15,16).
What are the key properties of 3-amino-3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanoic acid?
3-amino-3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-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-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanoic acid is sourced from PubChem (CID 117390640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).