5-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-3-carboxylic acid

C16H21NO4 — CID 117470586

IUPAC5-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-3-carboxylic acid
SMILESCCc1cc2c(cc1C1CC(C(=O)O)CN1)OCCCO2
InChIInChI=1S/C16H21NO4/c1-2-10-7-14-15(21-5-3-4-20-14)8-12(10)13-6-11(9-17-13)16(18)19/h7-8,11,13,17H,2-6,9H2,1H3,(H,18,19)
InChIKeyPVERLHTXHICXPL-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.15
Rot. Bonds3

About 5-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-3-carboxylic acid

5-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-3-carboxylic acid (PubChem CID 117470586) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 5-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-3-carboxylic acid
PubChem CID117470586
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name5-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-3-carboxylic acid
SMILESCCc1cc2c(cc1C1CC(C(=O)O)CN1)OCCCO2
InChIInChI=1S/C16H21NO4/c1-2-10-7-14-15(21-5-3-4-20-14)8-12(10)13-6-11(9-17-13)16(18)19/h7-8,11,13,17H,2-6,9H2,1H3,(H,18,19)
InChIKeyPVERLHTXHICXPL-UHFFFAOYSA-N
XLogP2.15
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(6-ethyl-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 117412403
5-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid
CID 117421207
5-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)pyrrolidine-3-carboxylic acid
CID 117488415
5-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid
CID 117459225
5-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid
CID 117482600
5-(5-fluoro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid
CID 117455175
2-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)piperidine
CID 117371289
5-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-3-carboxylic acid
CID 82623130
5-(7-fluoro-6-hydroxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 117425961
5-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 117455174
5-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid
CID 117412401
5-(3-ethyl-4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 117346736

Frequently Asked Questions

What is the IUPAC name of 5-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-3-carboxylic acid (CID 117470586) is 5-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-3-carboxylic acid is CCc1cc2c(cc1C1CC(C(=O)O)CN1)OCCCO2.
What is the InChIKey of 5-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is PVERLHTXHICXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-2-10-7-14-15(21-5-3-4-20-14)8-12(10)13-6-11(9-17-13)16(18)19/h7-8,11,13,17H,2-6,9H2,1H3,(H,18,19).
What are the key properties of 5-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-3-carboxylic acid?
5-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117470586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).