2-amino-2-(8-fluoro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)acetic acid

C11H12FNO5 — CID 117395790

IUPAC2-amino-2-(8-fluoro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)acetic acid
SMILESNC(C(=O)O)c1c(O)c(F)cc2c1OCCCO2
InChIInChI=1S/C11H12FNO5/c12-5-4-6-10(18-3-1-2-17-6)7(9(5)14)8(13)11(15)16/h4,8,14H,1-3,13H2,(H,15,16)
InChIKeyUPHIMRXDNVDVIF-UHFFFAOYSA-N
MW257.22 g/mol
LogP0.78
Rot. Bonds2

About 2-amino-2-(8-fluoro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)acetic acid

2-amino-2-(8-fluoro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)acetic acid (PubChem CID 117395790) has the molecular formula C11H12FNO5 and a molecular weight of 257.22 g/mol. Its IUPAC name is 2-amino-2-(8-fluoro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(8-fluoro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)acetic acid
PubChem CID117395790
Molecular FormulaC11H12FNO5
Molecular Weight257.22 g/mol
Exact Mass257.07
IUPAC Name2-amino-2-(8-fluoro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)acetic acid
SMILESNC(C(=O)O)c1c(O)c(F)cc2c1OCCCO2
InChIInChI=1S/C11H12FNO5/c12-5-4-6-10(18-3-1-2-17-6)7(9(5)14)8(13)11(15)16/h4,8,14H,1-3,13H2,(H,15,16)
InChIKeyUPHIMRXDNVDVIF-UHFFFAOYSA-N
XLogP0.78
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.22
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-(6-chloro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)acetic acid
CID 117403201
2-amino-2-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)acetic acid
CID 117385402
2-(8-chloro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-hydroxyacetic acid
CID 117439101
4-amino-4-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid
CID 117482161
3-amino-3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 117390644
3-amino-3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanoic acid
CID 117390640
2-amino-2-(5-hydroxy-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)acetic acid
CID 117447616
2-amino-3-(8-chloro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanoic acid
CID 117464334
2-amino-2-(5-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 117322810
2-amino-2-(8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetic acid
CID 117417133
(2R)-2-amino-2-(3,5-difluoro-4-hydroxyphenyl)acetic acid
CID 130647675
(2R)-2-amino-2-(2,6-difluoro-4-iodophenyl)acetic acid
CID 130605598

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(8-fluoro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)acetic acid?
The IUPAC name of 2-amino-2-(8-fluoro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)acetic acid (CID 117395790) is 2-amino-2-(8-fluoro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)acetic acid.
What is the SMILES notation for 2-amino-2-(8-fluoro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)acetic acid?
The canonical SMILES for 2-amino-2-(8-fluoro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)acetic acid is NC(C(=O)O)c1c(O)c(F)cc2c1OCCCO2.
What is the InChIKey of 2-amino-2-(8-fluoro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)acetic acid?
The InChIKey is UPHIMRXDNVDVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO5/c12-5-4-6-10(18-3-1-2-17-6)7(9(5)14)8(13)11(15)16/h4,8,14H,1-3,13H2,(H,15,16).
What are the key properties of 2-amino-2-(8-fluoro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)acetic acid?
2-amino-2-(8-fluoro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)acetic acid has a molecular weight of 257.22 g/mol, XLogP of 0.78, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(8-fluoro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)acetic acid is sourced from PubChem (CID 117395790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).