(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)butanamide

C17H21N3O4 — CID 34710973

IUPAC(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
SMILESCC[C@H](C(=O)Nc1cc(C)on1)N(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H21N3O4/c1-4-13(17(21)18-16-7-11(2)24-19-16)20(3)9-12-5-6-14-15(8-12)23-10-22-14/h5-8,13H,4,9-10H2,1-3H3,(H,18,19,21)/t13-/m1/s1
InChIKeyBNTGUCGRGUUMSW-CYBMUJFWSA-N
MW331.37 g/mol
LogP2.56
Rot. Bonds6

About (2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)butanamide

(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)butanamide (PubChem CID 34710973) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is (2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)butanamide.

Molecular Properties

Compound Name(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
PubChem CID34710973
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
SMILESCC[C@H](C(=O)Nc1cc(C)on1)N(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H21N3O4/c1-4-13(17(21)18-16-7-11(2)24-19-16)20(3)9-12-5-6-14-15(8-12)23-10-22-14/h5-8,13H,4,9-10H2,1-3H3,(H,18,19,21)/t13-/m1/s1
InChIKeyBNTGUCGRGUUMSW-CYBMUJFWSA-N
XLogP2.56
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[methyl-[(4-methylphenyl)methyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 17412930
(2R)-2-[methyl-[(4-methylphenyl)methyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 40880591
(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 34710983
2-[(2,3-dichlorophenyl)methyl-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 24560962
N-(5-methyl-1,2-oxazol-3-yl)-2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]butanamide
CID 55544203
(2R)-2-(1,3-benzodioxol-5-yloxy)-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 41176932
(2R)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 9314624
1,3-benzodioxol-5-ylmethyl-methyl-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]azanium
CID 8746882
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2571773
2-(1,3-benzodioxol-5-yl)-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 45284628
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-4-methylpentanoic acid
CID 136550093
(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2,4,6-trimethylphenyl)propanamide
CID 8747887

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
The IUPAC name of (2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)butanamide (CID 34710973) is (2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)butanamide.
What is the SMILES notation for (2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
The canonical SMILES for (2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)butanamide is CC[C@H](C(=O)Nc1cc(C)on1)N(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of (2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
The InChIKey is BNTGUCGRGUUMSW-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-4-13(17(21)18-16-7-11(2)24-19-16)20(3)9-12-5-6-14-15(8-12)23-10-22-14/h5-8,13H,4,9-10H2,1-3H3,(H,18,19,21)/t13-/m1/s1.
What are the key properties of (2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)butanamide has a molecular weight of 331.37 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)butanamide is sourced from PubChem (CID 34710973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).