methyl (3S)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropanoate;hydrochloride

C14H20ClNO4 — CID 171248716

IUPACmethyl (3S)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropanoate;hydrochloride
SMILESCOC(=O)C(C)(C)[C@@H](N)c1ccc2c(c1)OCCO2.Cl
InChIInChI=1S/C14H19NO4.ClH/c1-14(2,13(16)17-3)12(15)9-4-5-10-11(8-9)19-7-6-18-10;/h4-5,8,12H,6-7,15H2,1-3H3;1H/t12-;/m0./s1
InChIKeyLAIMTQQMWVNEGS-YDALLXLXSA-N
MW301.77 g/mol
LogP2.08
Rot. Bonds3

About methyl (3S)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropanoate;hydrochloride

methyl (3S)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropanoate;hydrochloride (PubChem CID 171248716) has the molecular formula C14H20ClNO4 and a molecular weight of 301.77 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropanoate;hydrochloride
PubChem CID171248716
Molecular FormulaC14H20ClNO4
Molecular Weight301.77 g/mol
Exact Mass301.11
IUPAC Namemethyl (3S)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropanoate;hydrochloride
SMILESCOC(=O)C(C)(C)[C@@H](N)c1ccc2c(c1)OCCO2.Cl
InChIInChI=1S/C14H19NO4.ClH/c1-14(2,13(16)17-3)12(15)9-4-5-10-11(8-9)19-7-6-18-10;/h4-5,8,12H,6-7,15H2,1-3H3;1H/t12-;/m0./s1
InChIKeyLAIMTQQMWVNEGS-YDALLXLXSA-N
XLogP2.08
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (3S)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropanoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3S)-3-amino-3-(2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpropanoate;hydrochloride
CID 171247194
3-amino-3-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 43811071
ethyl (3S)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-difluoropropanoate
CID 171248717
methyl 4-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoate
CID 60861818
methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluoroacetate
CID 105426445
methyl 3-amino-3-(3,4-dimethoxyphenyl)-2,2-dimethylpropanoate
CID 116940265
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 79053086
methyl 2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpropanoate
CID 43725974
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutanoate
CID 66288795
methyl (3R)-3-amino-3-(4-methoxy-3-methylphenyl)-2,2-dimethylpropanoate
CID 171244192
methyl (3S)-3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoate;hydrochloride
CID 171244674
methyl (3S)-3-amino-3-(7-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoate
CID 171251881

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropanoate;hydrochloride?
The IUPAC name of methyl (3S)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropanoate;hydrochloride (CID 171248716) is methyl (3S)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropanoate;hydrochloride.
What is the SMILES notation for methyl (3S)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropanoate;hydrochloride?
The canonical SMILES for methyl (3S)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropanoate;hydrochloride is COC(=O)C(C)(C)[C@@H](N)c1ccc2c(c1)OCCO2.Cl.
What is the InChIKey of methyl (3S)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropanoate;hydrochloride?
The InChIKey is LAIMTQQMWVNEGS-YDALLXLXSA-N. The full InChI is InChI=1S/C14H19NO4.ClH/c1-14(2,13(16)17-3)12(15)9-4-5-10-11(8-9)19-7-6-18-10;/h4-5,8,12H,6-7,15H2,1-3H3;1H/t12-;/m0./s1.
What are the key properties of methyl (3S)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropanoate;hydrochloride?
methyl (3S)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropanoate;hydrochloride has a molecular weight of 301.77 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropanoate;hydrochloride is sourced from PubChem (CID 171248716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).