7-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]heptanoic acid

C19H25NO5 — CID 119227407

IUPAC7-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)C1CC1c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H25NO5/c21-18(22)5-3-1-2-4-8-20-19(23)15-12-14(15)13-6-7-16-17(11-13)25-10-9-24-16/h6-7,11,14-15H,1-5,8-10,12H2,(H,20,23)(H,21,22)
InChIKeyWJRGXFQQSRWZAD-UHFFFAOYSA-N
MW347.41 g/mol
LogP2.71
Rot. Bonds9

About 7-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]heptanoic acid

7-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]heptanoic acid (PubChem CID 119227407) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is 7-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]heptanoic acid.

Molecular Properties

Compound Name7-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]heptanoic acid
PubChem CID119227407
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name7-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)C1CC1c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H25NO5/c21-18(22)5-3-1-2-4-8-20-19(23)15-12-14(15)13-6-7-16-17(11-13)25-10-9-24-16/h6-7,11,14-15H,1-5,8-10,12H2,(H,20,23)(H,21,22)
InChIKeyWJRGXFQQSRWZAD-UHFFFAOYSA-N
XLogP2.71
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]hexanoic acid
CID 119219981
7-[[2-(3-bromophenyl)cyclopropanecarbonyl]amino]heptanoic acid
CID 119227195
2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid
CID 43810303
cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid
CID 39244283
4-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]butanoic acid
CID 119352986
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-piperazin-1-ylethyl)cyclopropane-1-carboxamide
CID 119448722
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-piperazin-1-ylethyl)cyclopropane-1-carboxamide;hydrochloride
CID 119448721
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-pyrrolidin-3-ylethyl)cyclopropane-1-carboxamide
CID 119537596
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-pyrrolidin-3-ylethyl)cyclopropane-1-carboxamide;hydrochloride
CID 119537595
4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-5-phenylpentanoic acid
CID 120546930
2-[3-[[[(1R,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]methyl]phenoxy]acetic acid
CID 125131749
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
CID 167935506

Frequently Asked Questions

What is the IUPAC name of 7-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]heptanoic acid?
The IUPAC name of 7-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]heptanoic acid (CID 119227407) is 7-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]heptanoic acid.
What is the SMILES notation for 7-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]heptanoic acid?
The canonical SMILES for 7-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]heptanoic acid is O=C(O)CCCCCCNC(=O)C1CC1c1ccc2c(c1)OCCO2.
What is the InChIKey of 7-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]heptanoic acid?
The InChIKey is WJRGXFQQSRWZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5/c21-18(22)5-3-1-2-4-8-20-19(23)15-12-14(15)13-6-7-16-17(11-13)25-10-9-24-16/h6-7,11,14-15H,1-5,8-10,12H2,(H,20,23)(H,21,22).
What are the key properties of 7-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]heptanoic acid?
7-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]heptanoic acid has a molecular weight of 347.41 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]heptanoic acid is sourced from PubChem (CID 119227407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).