propan-2-yl 4-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]benzoate

C24H28N2O5 — CID 9444519

IUPACpropan-2-yl 4-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C24H28N2O5/c1-16(2)31-24(28)17-5-8-19(9-6-17)25-23(27)15-26-11-3-4-20(26)18-7-10-21-22(14-18)30-13-12-29-21/h5-10,14,16,20H,3-4,11-13,15H2,1-2H3,(H,25,27)/t20-/m1/s1
InChIKeyUVCGZCAODNBNJS-HXUWFJFHSA-N
MW424.50 g/mol
LogP3.80
Rot. Bonds6

About propan-2-yl 4-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]benzoate

propan-2-yl 4-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]benzoate (PubChem CID 9444519) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is propan-2-yl 4-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]benzoate
PubChem CID9444519
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Namepropan-2-yl 4-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C24H28N2O5/c1-16(2)31-24(28)17-5-8-19(9-6-17)25-23(27)15-26-11-3-4-20(26)18-7-10-21-22(14-18)30-13-12-29-21/h5-10,14,16,20H,3-4,11-13,15H2,1-2H3,(H,25,27)/t20-/m1/s1
InChIKeyUVCGZCAODNBNJS-HXUWFJFHSA-N
XLogP3.80
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 51172227
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 55355597
4-[[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetyl]amino]benzamide
CID 42888088
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 46802147
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 9444879
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 8726657
N-(4-chlorophenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9434741
N-(4-chlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9434739
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(4-sulfamoylphenyl)acetamide
CID 8007500
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 17436920
N-(1,3-benzodioxol-5-yl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9403547
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 9452143

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]benzoate?
The IUPAC name of propan-2-yl 4-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]benzoate (CID 9444519) is propan-2-yl 4-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for propan-2-yl 4-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]benzoate is CC(C)OC(=O)c1ccc(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of propan-2-yl 4-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]benzoate?
The InChIKey is UVCGZCAODNBNJS-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-16(2)31-24(28)17-5-8-19(9-6-17)25-23(27)15-26-11-3-4-20(26)18-7-10-21-22(14-18)30-13-12-29-21/h5-10,14,16,20H,3-4,11-13,15H2,1-2H3,(H,25,27)/t20-/m1/s1.
What are the key properties of propan-2-yl 4-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]benzoate?
propan-2-yl 4-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]benzoate has a molecular weight of 424.50 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 9444519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).