(2S)-2-azaniumyl-3-(1,3-benzodioxol-5-yl)-2-methylpropanoate

C11H13NO4 — CID 7784508

IUPAC(2S)-2-azaniumyl-3-(1,3-benzodioxol-5-yl)-2-methylpropanoate
SMILESC[C@]([NH3+])(Cc1ccc2c(c1)OCO2)C(=O)[O-]
InChIInChI=1S/C11H13NO4/c1-11(12,10(13)14)5-7-2-3-8-9(4-7)16-6-15-8/h2-4H,5-6,12H2,1H3,(H,13,14)/t11-/m0/s1
InChIKeyKUHHQKOJDDCWIB-NSHDSACASA-N
MW223.23 g/mol
LogP-1.29
Rot. Bonds3

About (2S)-2-azaniumyl-3-(1,3-benzodioxol-5-yl)-2-methylpropanoate

(2S)-2-azaniumyl-3-(1,3-benzodioxol-5-yl)-2-methylpropanoate (PubChem CID 7784508) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is (2S)-2-azaniumyl-3-(1,3-benzodioxol-5-yl)-2-methylpropanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-3-(1,3-benzodioxol-5-yl)-2-methylpropanoate
PubChem CID7784508
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name(2S)-2-azaniumyl-3-(1,3-benzodioxol-5-yl)-2-methylpropanoate
SMILESC[C@]([NH3+])(Cc1ccc2c(c1)OCO2)C(=O)[O-]
InChIInChI=1S/C11H13NO4/c1-11(12,10(13)14)5-7-2-3-8-9(4-7)16-6-15-8/h2-4H,5-6,12H2,1H3,(H,13,14)/t11-/m0/s1
InChIKeyKUHHQKOJDDCWIB-NSHDSACASA-N
XLogP-1.29
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 5-1.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-azaniumyl-3-(1,3-benzodioxol-5-yl)-2-methylpropanoate
CID 6922991
2-amino-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 130017651
1-amino-3-(1,3-benzodioxol-5-yl)-2-methylpropan-2-ol
CID 82023642
3-(1,3-benzodioxol-5-yl)-2-cyano-2-methylpropanamide
CID 135070357
1-(1,3-benzodioxol-5-yl)-2-cyclopropylpropan-2-ol
CID 82127616
5-(2,2,2-trifluoroethyl)-1,3-benzodioxole
CID 116932124
5-(1,3-benzodioxol-5-ylmethylamino)-3,3-dimethyl-5-oxopentanoate
CID 7189349
1-(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-2-amine
CID 82127786
N-(1,3-benzodioxol-5-ylmethyl)-2-(tert-butylamino)acetamide
CID 27149961
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethylbutanamide
CID 670795
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2,2-dimethylpropanamide
CID 42724635

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-3-(1,3-benzodioxol-5-yl)-2-methylpropanoate?
The IUPAC name of (2S)-2-azaniumyl-3-(1,3-benzodioxol-5-yl)-2-methylpropanoate (CID 7784508) is (2S)-2-azaniumyl-3-(1,3-benzodioxol-5-yl)-2-methylpropanoate.
What is the SMILES notation for (2S)-2-azaniumyl-3-(1,3-benzodioxol-5-yl)-2-methylpropanoate?
The canonical SMILES for (2S)-2-azaniumyl-3-(1,3-benzodioxol-5-yl)-2-methylpropanoate is C[C@]([NH3+])(Cc1ccc2c(c1)OCO2)C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-3-(1,3-benzodioxol-5-yl)-2-methylpropanoate?
The InChIKey is KUHHQKOJDDCWIB-NSHDSACASA-N. The full InChI is InChI=1S/C11H13NO4/c1-11(12,10(13)14)5-7-2-3-8-9(4-7)16-6-15-8/h2-4H,5-6,12H2,1H3,(H,13,14)/t11-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-3-(1,3-benzodioxol-5-yl)-2-methylpropanoate?
(2S)-2-azaniumyl-3-(1,3-benzodioxol-5-yl)-2-methylpropanoate has a molecular weight of 223.23 g/mol, XLogP of -1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-3-(1,3-benzodioxol-5-yl)-2-methylpropanoate is sourced from PubChem (CID 7784508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).