4-amino-4-(9-formyl-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid

C14H17NO5 — CID 117447612

IUPAC4-amino-4-(9-formyl-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid
SMILESNC(CCC(=O)O)c1ccc(C=O)c2c1OCCCO2
InChIInChI=1S/C14H17NO5/c15-11(4-5-12(17)18)10-3-2-9(8-16)13-14(10)20-7-1-6-19-13/h2-3,8,11H,1,4-7,15H2,(H,17,18)
InChIKeyJRSFTUONASDIND-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.52
Rot. Bonds5

About 4-amino-4-(9-formyl-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid

4-amino-4-(9-formyl-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid (PubChem CID 117447612) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 4-amino-4-(9-formyl-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(9-formyl-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid
PubChem CID117447612
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name4-amino-4-(9-formyl-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid
SMILESNC(CCC(=O)O)c1ccc(C=O)c2c1OCCCO2
InChIInChI=1S/C14H17NO5/c15-11(4-5-12(17)18)10-3-2-9(8-16)13-14(10)20-7-1-6-19-13/h2-3,8,11H,1,4-7,15H2,(H,17,18)
InChIKeyJRSFTUONASDIND-UHFFFAOYSA-N
XLogP1.52
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-4-(7-methyl-1,3-benzodioxol-4-yl)butanoic acid
CID 117346447
4-amino-4-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid
CID 117421363
6-(1-aminopropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde
CID 117342165
4-amino-4-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
CID 117417148
4-amino-4-(5-chloro-7-formyl-1,3-benzodioxol-4-yl)butanoic acid
CID 117460094
2-(8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-hydroxyacetic acid
CID 117348416
4-(5-formyl-2,3-dihydro-1,4-benzodioxin-8-yl)butanoic acid
CID 117378445
4-amino-4-(4-borono-1,3-benzodioxol-5-yl)butanoic acid
CID 117420925
4-amino-4-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)butanoic acid
CID 117431935
4-amino-4-(2-formyl-4-methoxyphenyl)butanoic acid
CID 117346444
9-(2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde
CID 117344751
6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde
CID 105466347

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(9-formyl-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid?
The IUPAC name of 4-amino-4-(9-formyl-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid (CID 117447612) is 4-amino-4-(9-formyl-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid.
What is the SMILES notation for 4-amino-4-(9-formyl-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid?
The canonical SMILES for 4-amino-4-(9-formyl-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid is NC(CCC(=O)O)c1ccc(C=O)c2c1OCCCO2.
What is the InChIKey of 4-amino-4-(9-formyl-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid?
The InChIKey is JRSFTUONASDIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c15-11(4-5-12(17)18)10-3-2-9(8-16)13-14(10)20-7-1-6-19-13/h2-3,8,11H,1,4-7,15H2,(H,17,18).
What are the key properties of 4-amino-4-(9-formyl-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid?
4-amino-4-(9-formyl-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid has a molecular weight of 279.29 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(9-formyl-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid is sourced from PubChem (CID 117447612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).