methyl 3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoate

C13H17NO4 — CID 79391404

IUPACmethyl 3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H17NO4/c1-8(13(15)16-3)9(2)14-10-4-5-11-12(6-10)18-7-17-11/h4-6,8-9,14H,7H2,1-3H3
InChIKeyZOVOQHRTMJAFRW-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.02
Rot. Bonds4

About methyl 3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoate

methyl 3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoate (PubChem CID 79391404) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl 3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoate
PubChem CID79391404
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl 3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H17NO4/c1-8(13(15)16-3)9(2)14-10-4-5-11-12(6-10)18-7-17-11/h4-6,8-9,14H,7H2,1-3H3
InChIKeyZOVOQHRTMJAFRW-UHFFFAOYSA-N
XLogP2.02
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoic acid
CID 79391403
methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoate
CID 22592459
N-(1,3-benzodioxol-5-yl)-2-methoxypropanamide
CID 47299436
2-(1,3-benzodioxol-5-ylamino)-N-(3-methylbutyl)propanamide
CID 43112699
methyl 2-(1,3-benzodioxol-5-yloxy)propanoate
CID 4507465
(2S)-2-amino-N-(1,3-benzodioxol-5-yl)propanamide
CID 22690584
N-(1,3-benzodioxol-5-yl)-2-(3,4,5-trimethoxyanilino)propanamide
CID 51167835
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(2,2,2-trifluoroethyl)propanamide
CID 40940064
(2R)-N-(1,3-benzodioxol-5-yl)-2-hydroxypropanamide
CID 94681442
2-(1,3-benzodioxol-5-ylamino)-5-methylhexanoic acid
CID 5230063
(2R)-2-(1,3-benzodioxol-5-ylamino)-N-benzylpropanamide
CID 40680582
2-(1,3-benzodioxol-5-ylamino)-3-methylbutanenitrile
CID 82127332

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoate?
The IUPAC name of methyl 3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoate (CID 79391404) is methyl 3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoate.
What is the SMILES notation for methyl 3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoate?
The canonical SMILES for methyl 3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoate is COC(=O)C(C)C(C)Nc1ccc2c(c1)OCO2.
What is the InChIKey of methyl 3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoate?
The InChIKey is ZOVOQHRTMJAFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8(13(15)16-3)9(2)14-10-4-5-11-12(6-10)18-7-17-11/h4-6,8-9,14H,7H2,1-3H3.
What are the key properties of methyl 3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoate?
methyl 3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoate has a molecular weight of 251.28 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoate is sourced from PubChem (CID 79391404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).