2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pyrrolidin-1-ylpropanoic acid

C16H21NO4 — CID 43803470

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pyrrolidin-1-ylpropanoic acid
SMILESCC(C(=O)O)(c1ccc2c(c1)OCCCO2)N1CCCC1
InChIInChI=1S/C16H21NO4/c1-16(15(18)19,17-7-2-3-8-17)12-5-6-13-14(11-12)21-10-4-9-20-13/h5-6,11H,2-4,7-10H2,1H3,(H,18,19)
InChIKeySLCCLLMMVUIDMW-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.24
Rot. Bonds3

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pyrrolidin-1-ylpropanoic acid

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pyrrolidin-1-ylpropanoic acid (PubChem CID 43803470) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pyrrolidin-1-ylpropanoic acid.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pyrrolidin-1-ylpropanoic acid
PubChem CID43803470
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pyrrolidin-1-ylpropanoic acid
SMILESCC(C(=O)O)(c1ccc2c(c1)OCCCO2)N1CCCC1
InChIInChI=1S/C16H21NO4/c1-16(15(18)19,17-7-2-3-8-17)12-5-6-13-14(11-12)21-10-4-9-20-13/h5-6,11H,2-4,7-10H2,1H3,(H,18,19)
InChIKeySLCCLLMMVUIDMW-UHFFFAOYSA-N
XLogP2.24
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrrolidin-1-ylpropanoic acid
CID 43803405
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxybutanoic acid
CID 62395413
2-[acetyl(methyl)amino]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid
CID 63701933
2-[4-(dimethylamino)phenyl]-2-piperidin-1-ylpropanoic acid
CID 60965033
2-(butan-2-ylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid
CID 61024544
2-(1,3-benzodioxol-5-yl)-2-(1,4-diazepan-1-yl)propanamide
CID 60997169
3-(1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)-2-oxobutanoic acid
CID 59570500
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-yl]piperazine
CID 95479293
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid
CID 82297406
8,19,28,39-tetratert-butyl-2,5,12,15,22,25,32,35-octaoxapentacyclo[34.4.0.06,11.016,21.026,31]tetraconta-1(36),6(11),7,9,16(21),17,19,26(31),27,29,37,39-dodecaene
CID 10557117
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[formyl(methyl)amino]propanoic acid
CID 63689259
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrrolidin-1-ylbutan-2-ol
CID 144811723

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pyrrolidin-1-ylpropanoic acid?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pyrrolidin-1-ylpropanoic acid (CID 43803470) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pyrrolidin-1-ylpropanoic acid.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pyrrolidin-1-ylpropanoic acid?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pyrrolidin-1-ylpropanoic acid is CC(C(=O)O)(c1ccc2c(c1)OCCCO2)N1CCCC1.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pyrrolidin-1-ylpropanoic acid?
The InChIKey is SLCCLLMMVUIDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(15(18)19,17-7-2-3-8-17)12-5-6-13-14(11-12)21-10-4-9-20-13/h5-6,11H,2-4,7-10H2,1H3,(H,18,19).
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pyrrolidin-1-ylpropanoic acid?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pyrrolidin-1-ylpropanoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pyrrolidin-1-ylpropanoic acid is sourced from PubChem (CID 43803470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).