4-amino-4-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)butanoic acid

C16H21NO4 — CID 117470600

IUPAC4-amino-4-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)butanoic acid
SMILESCc1cc2c(cc1C(N)CCC(=O)O)OCC1(CC1)CO2
InChIInChI=1S/C16H21NO4/c1-10-6-13-14(21-9-16(4-5-16)8-20-13)7-11(10)12(17)2-3-15(18)19/h6-7,12H,2-5,8-9,17H2,1H3,(H,18,19)
InChIKeyMBQATWKYSKHBAF-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.41
Rot. Bonds4

About 4-amino-4-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)butanoic acid

4-amino-4-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)butanoic acid (PubChem CID 117470600) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-amino-4-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)butanoic acid
PubChem CID117470600
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name4-amino-4-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)butanoic acid
SMILESCc1cc2c(cc1C(N)CCC(=O)O)OCC1(CC1)CO2
InChIInChI=1S/C16H21NO4/c1-10-6-13-14(21-9-16(4-5-16)8-20-13)7-11(10)12(17)2-3-15(18)19/h6-7,12H,2-5,8-9,17H2,1H3,(H,18,19)
InChIKeyMBQATWKYSKHBAF-UHFFFAOYSA-N
XLogP2.41
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-amino-4-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)butanoic acid with MolForge

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Related Compounds

3-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)propanoic acid
CID 117410061
5-(1-amino-3-carboxypropyl)-2,4-dimethylbenzoic acid
CID 117380953
1-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine
CID 116932852
4-amino-4-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]butanoic acid
CID 117463327
N'-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-diamine
CID 116933893
4-amino-4-(7-methyl-1,3-benzodioxol-4-yl)butanoic acid
CID 117346447
4-amino-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)butanoic acid
CID 117417725
3,4-diamino-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
CID 116942825
1-[amino-(6-methyl-1,3-benzodioxol-5-yl)methyl]cyclobutane-1-carboxylic acid
CID 116944122
3-amino-3-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)propanoic acid
CID 117482662
4-amino-4-(5-chloro-4-ethoxy-2-methylphenyl)butanoic acid
CID 112519868
5-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)-1,2-oxazole-3-carboxylic acid
CID 117485399

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)butanoic acid?
The IUPAC name of 4-amino-4-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)butanoic acid (CID 117470600) is 4-amino-4-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)butanoic acid.
What is the SMILES notation for 4-amino-4-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)butanoic acid?
The canonical SMILES for 4-amino-4-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)butanoic acid is Cc1cc2c(cc1C(N)CCC(=O)O)OCC1(CC1)CO2.
What is the InChIKey of 4-amino-4-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)butanoic acid?
The InChIKey is MBQATWKYSKHBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-10-6-13-14(21-9-16(4-5-16)8-20-13)7-11(10)12(17)2-3-15(18)19/h6-7,12H,2-5,8-9,17H2,1H3,(H,18,19).
What are the key properties of 4-amino-4-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)butanoic acid?
4-amino-4-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)butanoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)butanoic acid is sourced from PubChem (CID 117470600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).