2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone

C21H20ClN5O3 — CID 40856028

IUPAC2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(Cn1nnc(-c2ccccc2Cl)n1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H20ClN5O3/c22-16-5-2-1-4-15(16)21-23-25-27(24-21)13-20(28)26-9-3-6-17(26)14-7-8-18-19(12-14)30-11-10-29-18/h1-2,4-5,7-8,12,17H,3,6,9-11,13H2/t17-/m1/s1
InChIKeyUYRMJOPKYBRCHU-QGZVFWFLSA-N
MW425.88 g/mol
LogP3.13
Rot. Bonds4

About 2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone

2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone (PubChem CID 40856028) has the molecular formula C21H20ClN5O3 and a molecular weight of 425.88 g/mol. Its IUPAC name is 2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
PubChem CID40856028
Molecular FormulaC21H20ClN5O3
Molecular Weight425.88 g/mol
Exact Mass425.13
IUPAC Name2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(Cn1nnc(-c2ccccc2Cl)n1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H20ClN5O3/c22-16-5-2-1-4-15(16)21-23-25-27(24-21)13-20(28)26-9-3-6-17(26)14-7-8-18-19(12-14)30-11-10-29-18/h1-2,4-5,7-8,12,17H,3,6,9-11,13H2/t17-/m1/s1
InChIKeyUYRMJOPKYBRCHU-QGZVFWFLSA-N
XLogP3.13
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.88
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone
CID 42918290
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-(4-ethylphenyl)tetrazol-2-yl]ethanone
CID 9450405
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-(3-methoxyphenyl)tetrazol-2-yl]ethanone
CID 41176677
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[5-(4-ethylphenyl)tetrazol-2-yl]ethanone
CID 42893053
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-[(2-methylphenyl)methyl]tetrazol-2-yl]ethanone
CID 146091308
2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 4961580
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-chlorobenzoate
CID 55318850
2-chloro-N-[3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]benzamide
CID 40987730
2-[1-(2-chlorophenyl)ethyl-methylamino]-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 60505573
2-(3,4-dichlorophenoxy)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 37021834
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone
CID 25356663
2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 46445364

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone (CID 40856028) is 2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone is O=C(Cn1nnc(-c2ccccc2Cl)n1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is UYRMJOPKYBRCHU-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H20ClN5O3/c22-16-5-2-1-4-15(16)21-23-25-27(24-21)13-20(28)26-9-3-6-17(26)14-7-8-18-19(12-14)30-11-10-29-18/h1-2,4-5,7-8,12,17H,3,6,9-11,13H2/t17-/m1/s1.
What are the key properties of 2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone?
2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 425.88 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 40856028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).