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

C18H23NO5 — CID 119219981

IUPAC6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)C1CC1c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H23NO5/c20-17(21)4-2-1-3-7-19-18(22)14-11-13(14)12-5-6-15-16(10-12)24-9-8-23-15/h5-6,10,13-14H,1-4,7-9,11H2,(H,19,22)(H,20,21)
InChIKeyNSXCTODNFDOSAE-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.32
Rot. Bonds8

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

6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]hexanoic acid (PubChem CID 119219981) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is 6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]hexanoic acid
PubChem CID119219981
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)C1CC1c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H23NO5/c20-17(21)4-2-1-3-7-19-18(22)14-11-13(14)12-5-6-15-16(10-12)24-9-8-23-15/h5-6,10,13-14H,1-4,7-9,11H2,(H,19,22)(H,20,21)
InChIKeyNSXCTODNFDOSAE-UHFFFAOYSA-N
XLogP2.32
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.32
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

7-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]heptanoic acid
CID 119227407
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 6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]hexanoic acid (CID 119219981) is 6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]hexanoic acid is O=C(O)CCCCCNC(=O)C1CC1c1ccc2c(c1)OCCO2.
What is the InChIKey of 6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]hexanoic acid?
The InChIKey is NSXCTODNFDOSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c20-17(21)4-2-1-3-7-19-18(22)14-11-13(14)12-5-6-15-16(10-12)24-9-8-23-15/h5-6,10,13-14H,1-4,7-9,11H2,(H,19,22)(H,20,21).
What are the key properties of 6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]hexanoic acid?
6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]hexanoic acid has a molecular weight of 333.38 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]hexanoic acid is sourced from PubChem (CID 119219981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).