[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone

C20H25NO3 — CID 100838850

IUPAC[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
SMILESO=C(C1[C@@H]2CCCC[C@@H]12)N1CCC[C@@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H25NO3/c22-20(19-14-4-1-2-5-15(14)19)21-9-3-6-16(21)13-7-8-17-18(12-13)24-11-10-23-17/h7-8,12,14-16,19H,1-6,9-11H2/t14-,15-,16-/m1/s1
InChIKeyPSSNDJWGRCQQAP-BZUAXINKSA-N
MW327.42 g/mol
LogP3.56
Rot. Bonds2

About [(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone

[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone (PubChem CID 100838850) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is [(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
PubChem CID100838850
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
SMILESO=C(C1[C@@H]2CCCC[C@@H]12)N1CCC[C@@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H25NO3/c22-20(19-14-4-1-2-5-15(14)19)21-9-3-6-16(21)13-7-8-17-18(12-13)24-11-10-23-17/h7-8,12,14-16,19H,1-6,9-11H2/t14-,15-,16-/m1/s1
InChIKeyPSSNDJWGRCQQAP-BZUAXINKSA-N
XLogP3.56
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 43033918
2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 4961580
(4S)-4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]imidazolidin-2-one
CID 97079192
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[2-(furan-2-yl)cyclopropyl]methanone
CID 56820558
(2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119270155
(3,5-dichlorophenyl)-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 25491178
[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(thiadiazol-5-yl)methanone
CID 94149796
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 51320895
1-[5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone
CID 41102801
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 120784182
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[methyl-(4-methylcyclohexyl)amino]ethanone
CID 17477504
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[(2S)-oxolan-2-yl]ethanone
CID 94112101

Frequently Asked Questions

What is the IUPAC name of [(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone (CID 100838850) is [(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone is O=C(C1[C@@H]2CCCC[C@@H]12)N1CCC[C@@H]1c1ccc2c(c1)OCCO2.
What is the InChIKey of [(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone?
The InChIKey is PSSNDJWGRCQQAP-BZUAXINKSA-N. The full InChI is InChI=1S/C20H25NO3/c22-20(19-14-4-1-2-5-15(14)19)21-9-3-6-16(21)13-7-8-17-18(12-13)24-11-10-23-17/h7-8,12,14-16,19H,1-6,9-11H2/t14-,15-,16-/m1/s1.
What are the key properties of [(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone?
[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone has a molecular weight of 327.42 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 100838850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).