2-[1-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]cyclobutyl]acetic acid

C16H18ClNO5 — CID 119217935

IUPAC2-[1-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]cyclobutyl]acetic acid
SMILESO=C(O)CC1(NC(=O)Cc2cc(Cl)c3c(c2)OCCO3)CCC1
InChIInChI=1S/C16H18ClNO5/c17-11-6-10(7-12-15(11)23-5-4-22-12)8-13(19)18-16(2-1-3-16)9-14(20)21/h6-7H,1-5,8-9H2,(H,18,19)(H,20,21)
InChIKeyOFZORQQWYMNDRY-UHFFFAOYSA-N
MW339.78 g/mol
LogP2.17
Rot. Bonds5

About 2-[1-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]cyclobutyl]acetic acid

2-[1-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]cyclobutyl]acetic acid (PubChem CID 119217935) has the molecular formula C16H18ClNO5 and a molecular weight of 339.78 g/mol. Its IUPAC name is 2-[1-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]cyclobutyl]acetic acid
PubChem CID119217935
Molecular FormulaC16H18ClNO5
Molecular Weight339.78 g/mol
Exact Mass339.09
IUPAC Name2-[1-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]cyclobutyl]acetic acid
SMILESO=C(O)CC1(NC(=O)Cc2cc(Cl)c3c(c2)OCCO3)CCC1
InChIInChI=1S/C16H18ClNO5/c17-11-6-10(7-12-15(11)23-5-4-22-12)8-13(19)18-16(2-1-3-16)9-14(20)21/h6-7H,1-5,8-9H2,(H,18,19)(H,20,21)
InChIKeyOFZORQQWYMNDRY-UHFFFAOYSA-N
XLogP2.17
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[1-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]cyclobutyl]acetic acid with MolForge

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Related Compounds

3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxopropanoic acid
CID 43444874
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(ethylamino)ethyl]acetamide
CID 119506485
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methylphenyl)acetamide
CID 51276762
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 60519291
N-(2-acetamidoethyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 31947484
5-chloro-N-[1-(hydroxymethyl)cyclopropyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 115877596
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 92752487
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 18266542
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N'-pyrimidin-2-ylacetohydrazide
CID 71898350
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(4-phenyloxan-4-yl)methyl]acetamide
CID 55658424
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]acetamide
CID 39176126
1-[[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]cyclopentan-1-ol
CID 63934749

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]cyclobutyl]acetic acid (CID 119217935) is 2-[1-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]cyclobutyl]acetic acid is O=C(O)CC1(NC(=O)Cc2cc(Cl)c3c(c2)OCCO3)CCC1.
What is the InChIKey of 2-[1-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]cyclobutyl]acetic acid?
The InChIKey is OFZORQQWYMNDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO5/c17-11-6-10(7-12-15(11)23-5-4-22-12)8-13(19)18-16(2-1-3-16)9-14(20)21/h6-7H,1-5,8-9H2,(H,18,19)(H,20,21).
What are the key properties of 2-[1-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]cyclobutyl]acetic acid?
2-[1-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]cyclobutyl]acetic acid has a molecular weight of 339.78 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]cyclobutyl]acetic acid is sourced from PubChem (CID 119217935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).