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

C17H21NO4 — CID 117488415

IUPAC5-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)pyrrolidine-3-carboxylic acid
SMILESCc1cc2c(cc1C1CC(C(=O)O)CN1)OCC1(CC1)CO2
InChIInChI=1S/C17H21NO4/c1-10-4-14-15(22-9-17(2-3-17)8-21-14)6-12(10)13-5-11(7-18-13)16(19)20/h4,6,11,13,18H,2-3,5,7-9H2,1H3,(H,19,20)
InChIKeyYADUFAOMSCYUHD-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.28
Rot. Bonds2

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

5-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)pyrrolidine-3-carboxylic acid (PubChem CID 117488415) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 5-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)pyrrolidine-3-carboxylic acid
PubChem CID117488415
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name5-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)pyrrolidine-3-carboxylic acid
SMILESCc1cc2c(cc1C1CC(C(=O)O)CN1)OCC1(CC1)CO2
InChIInChI=1S/C17H21NO4/c1-10-4-14-15(22-9-17(2-3-17)8-21-14)6-12(10)13-5-11(7-18-13)16(19)20/h4,6,11,13,18H,2-3,5,7-9H2,1H3,(H,19,20)
InChIKeyYADUFAOMSCYUHD-UHFFFAOYSA-N
XLogP2.28
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

5-(6-ethyl-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 117412403
5-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-3-carboxylic acid
CID 117470586
2-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)piperidine
CID 117436351
5-(2-hydroxy-4,5-dimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117342440
5-(5-bromo-2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117457023
5-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid
CID 117421207
5-(2,5-dihydroxy-4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117346419
5-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid
CID 117459225
5-(7-methyl-1,3-benzodioxol-4-yl)pyrrolidine-3-carboxylic acid
CID 117375588
5-(4,5-dimethyl-2-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid
CID 117417962
5-(3-bromo-2-hydroxy-4,5-dimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117499268
5-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid
CID 117412401

Frequently Asked Questions

What is the IUPAC name of 5-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)pyrrolidine-3-carboxylic acid (CID 117488415) is 5-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)pyrrolidine-3-carboxylic acid is Cc1cc2c(cc1C1CC(C(=O)O)CN1)OCC1(CC1)CO2.
What is the InChIKey of 5-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is YADUFAOMSCYUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-10-4-14-15(22-9-17(2-3-17)8-21-14)6-12(10)13-5-11(7-18-13)16(19)20/h4,6,11,13,18H,2-3,5,7-9H2,1H3,(H,19,20).
What are the key properties of 5-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)pyrrolidine-3-carboxylic acid?
5-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 303.36 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117488415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).