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

C13H17NO4 — CID 65236261

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(methylamino)propanoic acid
SMILESCNC(CC(=O)O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H17NO4/c1-14-10(8-13(15)16)9-3-4-11-12(7-9)18-6-2-5-17-11/h3-4,7,10,14H,2,5-6,8H2,1H3,(H,15,16)
InChIKeyXENIJUQOGWIOKT-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.58
Rot. Bonds4

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

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(methylamino)propanoic acid (PubChem CID 65236261) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(methylamino)propanoic acid.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(methylamino)propanoic acid
PubChem CID65236261
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(methylamino)propanoic acid
SMILESCNC(CC(=O)O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H17NO4/c1-14-10(8-13(15)16)9-3-4-11-12(7-9)18-6-2-5-17-11/h3-4,7,10,14H,2,5-6,8H2,1H3,(H,15,16)
InChIKeyXENIJUQOGWIOKT-UHFFFAOYSA-N
XLogP1.58
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoic acid
CID 65234367
(3R)-3-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 78947553
2-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine
CID 116952587
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,3,3-trimethylbutan-1-amine
CID 43482082
4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanoic acid
CID 66097078
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-ethyl-N-methylethane-1,2-diamine
CID 116950300
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)propan-1-ol
CID 64813643
(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)propan-1-ol
CID 95445608
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanamide
CID 65233622
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methoxy-N,3-dimethylbutan-1-amine
CID 103026386
methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoate
CID 65235132
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 93070562

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(methylamino)propanoic acid?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(methylamino)propanoic acid (CID 65236261) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(methylamino)propanoic acid.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(methylamino)propanoic acid?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(methylamino)propanoic acid is CNC(CC(=O)O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(methylamino)propanoic acid?
The InChIKey is XENIJUQOGWIOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-14-10(8-13(15)16)9-3-4-11-12(7-9)18-6-2-5-17-11/h3-4,7,10,14H,2,5-6,8H2,1H3,(H,15,16).
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(methylamino)propanoic acid?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(methylamino)propanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(methylamino)propanoic acid is sourced from PubChem (CID 65236261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).