2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid

C16H18ClNO5 — CID 120974635

IUPAC2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1C(=O)NCCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C16H18ClNO5/c17-12-7-9(8-13-14(12)23-6-5-22-13)3-4-18-15(19)10-1-2-11(10)16(20)21/h7-8,10-11H,1-6H2,(H,18,19)(H,20,21)
InChIKeyAHXHMTNPAMRKHK-UHFFFAOYSA-N
MW339.78 g/mol
LogP1.88
Rot. Bonds5

About 2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid

2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 120974635) has the molecular formula C16H18ClNO5 and a molecular weight of 339.78 g/mol. Its IUPAC name is 2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
PubChem CID120974635
Molecular FormulaC16H18ClNO5
Molecular Weight339.78 g/mol
Exact Mass339.09
IUPAC Name2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1C(=O)NCCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C16H18ClNO5/c17-12-7-9(8-13-14(12)23-6-5-22-13)3-4-18-15(19)10-1-2-11(10)16(20)21/h7-8,10-11H,1-6H2,(H,18,19)(H,20,21)
InChIKeyAHXHMTNPAMRKHK-UHFFFAOYSA-N
XLogP1.88
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 ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid with MolForge

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Related Compounds

trans-(1S,2S)-2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125131473
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]oxane-4-carboxamide
CID 51284088
(2S,4R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 125151147
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-cyclopentylacetamide
CID 24630297
(2S,5R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-5-[(dimethylamino)methyl]oxolane-2-carboxamide
CID 99810082
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 18126425
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119275760
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(cyclobutylmethyl)guanidine
CID 111038222
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(methylamino)butanamide
CID 119697998
(2S)-2-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3,3-dimethylbutanamide
CID 119698014
2,4-dichloro-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-5-fluorobenzamide
CID 24564127
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]acetamide
CID 98318397

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid (CID 120974635) is 2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid is O=C(O)C1CCC1C(=O)NCCc1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is AHXHMTNPAMRKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO5/c17-12-7-9(8-13-14(12)23-6-5-22-13)3-4-18-15(19)10-1-2-11(10)16(20)21/h7-8,10-11H,1-6H2,(H,18,19)(H,20,21).
What are the key properties of 2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid?
2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 339.78 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120974635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).