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

C12H14ClNO5 — CID 117464334

IUPAC2-amino-3-(8-chloro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanoic acid
SMILESNC(Cc1c(O)c(Cl)cc2c1OCCCO2)C(=O)O
InChIInChI=1S/C12H14ClNO5/c13-7-5-9-11(19-3-1-2-18-9)6(10(7)15)4-8(14)12(16)17/h5,8,15H,1-4,14H2,(H,16,17)
InChIKeyOZIGAXDBULFEAW-UHFFFAOYSA-N
MW287.70 g/mol
LogP1.16
Rot. Bonds3

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

2-amino-3-(8-chloro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanoic acid (PubChem CID 117464334) has the molecular formula C12H14ClNO5 and a molecular weight of 287.70 g/mol. Its IUPAC name is 2-amino-3-(8-chloro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(8-chloro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanoic acid
PubChem CID117464334
Molecular FormulaC12H14ClNO5
Molecular Weight287.70 g/mol
Exact Mass287.06
IUPAC Name2-amino-3-(8-chloro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanoic acid
SMILESNC(Cc1c(O)c(Cl)cc2c1OCCCO2)C(=O)O
InChIInChI=1S/C12H14ClNO5/c13-7-5-9-11(19-3-1-2-18-9)6(10(7)15)4-8(14)12(16)17/h5,8,15H,1-4,14H2,(H,16,17)
InChIKeyOZIGAXDBULFEAW-UHFFFAOYSA-N
XLogP1.16
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-amino-3-(8-chloro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanoic acid with MolForge

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Related Compounds

2-(8-chloro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-hydroxyacetic acid
CID 117439101
8-chloro-6-(3-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117400373
2-amino-3-(6-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117430623
8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 84680580
ethyl 2-amino-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoate
CID 62962393
8-chloro-6-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117400570
2-amino-2-(8-fluoro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)acetic acid
CID 117395790
1-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-2-amine
CID 117432311
2-amino-3-(5,7-difluoro-3,4-dihydro-2H-chromen-8-yl)propanoic acid
CID 117395806
3-(8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoic acid
CID 117497875
(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 84691494
N-(2-benzamidoethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 38230683

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(8-chloro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanoic acid?
The IUPAC name of 2-amino-3-(8-chloro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanoic acid (CID 117464334) is 2-amino-3-(8-chloro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(8-chloro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(8-chloro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanoic acid is NC(Cc1c(O)c(Cl)cc2c1OCCCO2)C(=O)O.
What is the InChIKey of 2-amino-3-(8-chloro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanoic acid?
The InChIKey is OZIGAXDBULFEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO5/c13-7-5-9-11(19-3-1-2-18-9)6(10(7)15)4-8(14)12(16)17/h5,8,15H,1-4,14H2,(H,16,17).
What are the key properties of 2-amino-3-(8-chloro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanoic acid?
2-amino-3-(8-chloro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanoic acid has a molecular weight of 287.70 g/mol, XLogP of 1.16, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(8-chloro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanoic acid is sourced from PubChem (CID 117464334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).