tert-butyl N-(1-acetylpyrrolidine-2-carbonyl)-N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propyl]carbamate

C24H35N3O6 — CID 5177796

IUPACtert-butyl N-(1-acetylpyrrolidine-2-carbonyl)-N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propyl]carbamate
SMILESCC(=O)N1CCCC1C(=O)N(CCCNCc1ccc2c(c1)OCCO2)C(=O)OC(C)(C)C
InChIInChI=1S/C24H35N3O6/c1-17(28)26-11-5-7-19(26)22(29)27(23(30)33-24(2,3)4)12-6-10-25-16-18-8-9-20-21(15-18)32-14-13-31-20/h8-9,15,19,25H,5-7,10-14,16H2,1-4H3
InChIKeyJHBVNFJIYAGALQ-UHFFFAOYSA-N
MW461.56 g/mol
LogP2.71
Rot. Bonds7

About tert-butyl N-(1-acetylpyrrolidine-2-carbonyl)-N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propyl]carbamate

tert-butyl N-(1-acetylpyrrolidine-2-carbonyl)-N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propyl]carbamate (PubChem CID 5177796) has the molecular formula C24H35N3O6 and a molecular weight of 461.56 g/mol. Its IUPAC name is tert-butyl N-(1-acetylpyrrolidine-2-carbonyl)-N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-acetylpyrrolidine-2-carbonyl)-N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propyl]carbamate
PubChem CID5177796
Molecular FormulaC24H35N3O6
Molecular Weight461.56 g/mol
Exact Mass461.25
IUPAC Nametert-butyl N-(1-acetylpyrrolidine-2-carbonyl)-N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propyl]carbamate
SMILESCC(=O)N1CCCC1C(=O)N(CCCNCc1ccc2c(c1)OCCO2)C(=O)OC(C)(C)C
InChIInChI=1S/C24H35N3O6/c1-17(28)26-11-5-7-19(26)22(29)27(23(30)33-24(2,3)4)12-6-10-25-16-18-8-9-20-21(15-18)32-14-13-31-20/h8-9,15,19,25H,5-7,10-14,16H2,1-4H3
InChIKeyJHBVNFJIYAGALQ-UHFFFAOYSA-N
XLogP2.71
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)carbamate
CID 91093950
tert-butyl N-(1-acetylpiperidin-4-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethanone
CID 158666069
5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)pentan-2-one
CID 115236441
tert-butyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)azepane-1-carboxylate
CID 58603126
2-O-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 7569559
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 43033918
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-[[4-(dimethylamino)phenyl]methylamino]propyl]carbamate
CID 68693661
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)butanoate
CID 60870308
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2-methoxyethoxy)propan-1-amine
CID 60870690
1-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide
CID 42789419
N-butan-2-yl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propanamide
CID 60956610

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-acetylpyrrolidine-2-carbonyl)-N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propyl]carbamate?
The IUPAC name of tert-butyl N-(1-acetylpyrrolidine-2-carbonyl)-N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propyl]carbamate (CID 5177796) is tert-butyl N-(1-acetylpyrrolidine-2-carbonyl)-N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-(1-acetylpyrrolidine-2-carbonyl)-N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propyl]carbamate?
The canonical SMILES for tert-butyl N-(1-acetylpyrrolidine-2-carbonyl)-N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propyl]carbamate is CC(=O)N1CCCC1C(=O)N(CCCNCc1ccc2c(c1)OCCO2)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(1-acetylpyrrolidine-2-carbonyl)-N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propyl]carbamate?
The InChIKey is JHBVNFJIYAGALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O6/c1-17(28)26-11-5-7-19(26)22(29)27(23(30)33-24(2,3)4)12-6-10-25-16-18-8-9-20-21(15-18)32-14-13-31-20/h8-9,15,19,25H,5-7,10-14,16H2,1-4H3.
What are the key properties of tert-butyl N-(1-acetylpyrrolidine-2-carbonyl)-N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propyl]carbamate?
tert-butyl N-(1-acetylpyrrolidine-2-carbonyl)-N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propyl]carbamate has a molecular weight of 461.56 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-acetylpyrrolidine-2-carbonyl)-N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propyl]carbamate is sourced from PubChem (CID 5177796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).