2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pentanoic acid

C15H21NO4 — CID 65054986

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pentanoic acid
SMILESCCCC(NCc1ccc2c(c1)OCCCO2)C(=O)O
InChIInChI=1S/C15H21NO4/c1-2-4-12(15(17)18)16-10-11-5-6-13-14(9-11)20-8-3-7-19-13/h5-6,9,12,16H,2-4,7-8,10H2,1H3,(H,17,18)
InChIKeyJWHJSFTVXBMKBM-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.19
Rot. Bonds6

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pentanoic acid

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pentanoic acid (PubChem CID 65054986) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pentanoic acid.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pentanoic acid
PubChem CID65054986
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pentanoic acid
SMILESCCCC(NCc1ccc2c(c1)OCCCO2)C(=O)O
InChIInChI=1S/C15H21NO4/c1-2-4-12(15(17)18)16-10-11-5-6-13-14(9-11)20-8-3-7-19-13/h5-6,9,12,16H,2-4,7-8,10H2,1H3,(H,17,18)
InChIKeyJWHJSFTVXBMKBM-UHFFFAOYSA-N
XLogP2.19
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-phenylpropanoic acid
CID 120510749
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-N,N-dimethylpropanamide
CID 60871279
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-methylbutanoic acid
CID 120510601
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)hexan-3-amine
CID 62117418
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-phenylbutan-1-amine
CID 17156616
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pentanoic acid
CID 41302849
ethyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propanoate
CID 61498261
2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]butanoic acid
CID 115249892
N-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)propanamide
CID 115672887
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(propylamino)propanoic acid
CID 115480122
(2S)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-5,5-dimethylhexanoic acid
CID 170974031
2-[(3-fluoro-4-methylphenyl)methylamino]pentanoic acid
CID 65055420

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pentanoic acid?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pentanoic acid (CID 65054986) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pentanoic acid.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pentanoic acid?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pentanoic acid is CCCC(NCc1ccc2c(c1)OCCCO2)C(=O)O.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pentanoic acid?
The InChIKey is JWHJSFTVXBMKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-2-4-12(15(17)18)16-10-11-5-6-13-14(9-11)20-8-3-7-19-13/h5-6,9,12,16H,2-4,7-8,10H2,1H3,(H,17,18).
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pentanoic acid?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pentanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pentanoic acid is sourced from PubChem (CID 65054986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).