N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide

C22H23N3O6 — CID 40846595

IUPACN-(1,3-benzodioxol-5-ylcarbamoyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
SMILESO=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCO2)NC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H23N3O6/c26-21(24-22(27)23-15-4-6-18-20(11-15)31-13-30-18)12-25-7-1-2-16(25)14-3-5-17-19(10-14)29-9-8-28-17/h3-6,10-11,16H,1-2,7-9,12-13H2,(H2,23,24,26,27)/t16-/m1/s1
InChIKeyYZKAPQGQJHTUJW-MRXNPFEDSA-N
MW425.44 g/mol
LogP2.67
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide

N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide (PubChem CID 40846595) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylcarbamoyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
PubChem CID40846595
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC NameN-(1,3-benzodioxol-5-ylcarbamoyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
SMILESO=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCO2)NC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H23N3O6/c26-21(24-22(27)23-15-4-6-18-20(11-15)31-13-30-18)12-25-7-1-2-16(25)14-3-5-17-19(10-14)29-9-8-28-17/h3-6,10-11,16H,1-2,7-9,12-13H2,(H2,23,24,26,27)/t16-/m1/s1
InChIKeyYZKAPQGQJHTUJW-MRXNPFEDSA-N
XLogP2.67
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9403547
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
N-(cyclopropylcarbamoyl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 46802404
N-(cyclohexylcarbamoyl)-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 9444099
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(propylcarbamoyl)acetamide
CID 9402588
N-(1,3-benzodioxol-5-yl)-2-(2-phenylpyrrolidin-1-yl)acetamide
CID 17440176
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3-fluorophenyl)acetamide
CID 9445401
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 51172227
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
N-[[(2R)-butan-2-yl]carbamoyl]-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 11943770
2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide
CID 9402996
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 9444879

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide (CID 40846595) is N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide is O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCO2)NC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide?
The InChIKey is YZKAPQGQJHTUJW-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H23N3O6/c26-21(24-22(27)23-15-4-6-18-20(11-15)31-13-30-18)12-25-7-1-2-16(25)14-3-5-17-19(10-14)29-9-8-28-17/h3-6,10-11,16H,1-2,7-9,12-13H2,(H2,23,24,26,27)/t16-/m1/s1.
What are the key properties of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide?
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide has a molecular weight of 425.44 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 40846595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).