(2S)-1-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-N-ethylpyrrolidine-2-carboxamide

C19H21N3O6 — CID 72863659

IUPAC(2S)-1-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-N-ethylpyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1CCCN1C(=O)c1coc(COc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C19H21N3O6/c1-2-20-18(23)14-4-3-7-22(14)19(24)13-9-26-17(21-13)10-25-12-5-6-15-16(8-12)28-11-27-15/h5-6,8-9,14H,2-4,7,10-11H2,1H3,(H,20,23)/t14-/m0/s1
InChIKeyAUFXSLWGEABVDP-AWEZNQCLSA-N
MW387.39 g/mol
LogP1.72
Rot. Bonds6

About (2S)-1-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-N-ethylpyrrolidine-2-carboxamide

(2S)-1-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-N-ethylpyrrolidine-2-carboxamide (PubChem CID 72863659) has the molecular formula C19H21N3O6 and a molecular weight of 387.39 g/mol. Its IUPAC name is (2S)-1-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-N-ethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-N-ethylpyrrolidine-2-carboxamide
PubChem CID72863659
Molecular FormulaC19H21N3O6
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC Name(2S)-1-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-N-ethylpyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1CCCN1C(=O)c1coc(COc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C19H21N3O6/c1-2-20-18(23)14-4-3-7-22(14)19(24)13-9-26-17(21-13)10-25-12-5-6-15-16(8-12)28-11-27-15/h5-6,8-9,14H,2-4,7,10-11H2,1H3,(H,20,23)/t14-/m0/s1
InChIKeyAUFXSLWGEABVDP-AWEZNQCLSA-N
XLogP1.72
TPSA103.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-4-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-3-ethylpiperazin-2-one
CID 97153374
2-(1,3-benzodioxol-5-yloxymethyl)-N,N-dimethyl-1,3-oxazole-4-carboxamide
CID 42460835
[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-(3-phenylpiperidin-1-yl)methanone
CID 45204572
[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-[(3S)-3-ethyl-4-methylpiperazin-1-yl]methanone
CID 97146184
2-(1,3-benzodioxol-5-yloxymethyl)-N,N-dipropyl-1,3-oxazole-4-carboxamide
CID 72923758
[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 56713168
[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]methanone
CID 95226335
2-(1,3-benzodioxol-5-yloxymethyl)-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
CID 25377105
2-(1,3-benzodioxol-5-yloxymethyl)-N-[(3,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 25395754
(2-ethylpiperidin-1-yl)-[2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]methanone
CID 45169442
2-(1,3-benzodioxol-5-yloxymethyl)-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1,3-oxazole-4-carboxamide
CID 72858622
N-[(2-amino-1,3-thiazol-4-yl)methyl]-2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carboxamide
CID 56702227

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-N-ethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-N-ethylpyrrolidine-2-carboxamide (CID 72863659) is (2S)-1-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-N-ethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-N-ethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-N-ethylpyrrolidine-2-carboxamide is CCNC(=O)[C@@H]1CCCN1C(=O)c1coc(COc2ccc3c(c2)OCO3)n1.
What is the InChIKey of (2S)-1-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-N-ethylpyrrolidine-2-carboxamide?
The InChIKey is AUFXSLWGEABVDP-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21N3O6/c1-2-20-18(23)14-4-3-7-22(14)19(24)13-9-26-17(21-13)10-25-12-5-6-15-16(8-12)28-11-27-15/h5-6,8-9,14H,2-4,7,10-11H2,1H3,(H,20,23)/t14-/m0/s1.
What are the key properties of (2S)-1-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-N-ethylpyrrolidine-2-carboxamide?
(2S)-1-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-N-ethylpyrrolidine-2-carboxamide has a molecular weight of 387.39 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-N-ethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 72863659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).