ethyl (3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2-fluoropropanoate;hydrochloride

C12H15ClFNO4 — CID 171244023

IUPACethyl (3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2-fluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@H](N)c1cccc2c1OCO2.Cl
InChIInChI=1S/C12H14FNO4.ClH/c1-2-16-12(15)9(13)10(14)7-4-3-5-8-11(7)18-6-17-8;/h3-5,9-10H,2,6,14H2,1H3;1H/t9?,10-;/m1./s1
InChIKeyZRVLFURNTIWBRP-FJYJDOHQSA-N
MW291.71 g/mol
LogP1.74
Rot. Bonds4

About ethyl (3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2-fluoropropanoate;hydrochloride

ethyl (3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2-fluoropropanoate;hydrochloride (PubChem CID 171244023) has the molecular formula C12H15ClFNO4 and a molecular weight of 291.71 g/mol. Its IUPAC name is ethyl (3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2-fluoropropanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2-fluoropropanoate;hydrochloride
PubChem CID171244023
Molecular FormulaC12H15ClFNO4
Molecular Weight291.71 g/mol
Exact Mass291.07
IUPAC Nameethyl (3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2-fluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@H](N)c1cccc2c1OCO2.Cl
InChIInChI=1S/C12H14FNO4.ClH/c1-2-16-12(15)9(13)10(14)7-4-3-5-8-11(7)18-6-17-8;/h3-5,9-10H,2,6,14H2,1H3;1H/t9?,10-;/m1./s1
InChIKeyZRVLFURNTIWBRP-FJYJDOHQSA-N
XLogP1.74
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.71
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2S)-1-amino-1-(1,3-benzodioxol-4-yl)-3-methylpentan-2-ol;hydrochloride
CID 171264923
(1R)-1-(1,3-benzodioxol-4-yl)-2,2-difluoroethanamine
CID 130692389
ethyl (3S)-3-amino-3-(2,3-dimethylphenyl)-2-fluoropropanoate;hydrochloride
CID 171247236
(1R)-1-(1,3-benzodioxol-4-yl)propan-1-amine;hydrochloride
CID 171205176
ethyl (3S)-3-amino-2-fluoro-3-(3-fluoro-2-methylphenyl)propanoate;hydrochloride
CID 171247677
ethyl (3S)-3-amino-3-(2,3-difluorophenyl)-2-fluoropropanoate;hydrochloride
CID 171247764
ethyl (3R)-3-amino-2-fluoro-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate;hydrochloride
CID 171242480
ethyl N-[(2R)-2-(1,3-benzodioxol-4-yl)heptyl]carbamate
CID 54392650
1-(1,3-benzodioxol-4-yl)propan-1-amine
CID 55283444
ethyl (3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoate;hydrochloride
CID 171213623
ethyl (3S)-3-amino-3-(2-bromophenyl)-2-fluoropropanoate;hydrochloride
CID 171245544
(1S)-1-(1,3-benzodioxol-4-yl)propane-1,3-diamine;hydrochloride
CID 171224743

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2-fluoropropanoate;hydrochloride?
The IUPAC name of ethyl (3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2-fluoropropanoate;hydrochloride (CID 171244023) is ethyl (3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2-fluoropropanoate;hydrochloride.
What is the SMILES notation for ethyl (3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2-fluoropropanoate;hydrochloride?
The canonical SMILES for ethyl (3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2-fluoropropanoate;hydrochloride is CCOC(=O)C(F)[C@H](N)c1cccc2c1OCO2.Cl.
What is the InChIKey of ethyl (3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2-fluoropropanoate;hydrochloride?
The InChIKey is ZRVLFURNTIWBRP-FJYJDOHQSA-N. The full InChI is InChI=1S/C12H14FNO4.ClH/c1-2-16-12(15)9(13)10(14)7-4-3-5-8-11(7)18-6-17-8;/h3-5,9-10H,2,6,14H2,1H3;1H/t9?,10-;/m1./s1.
What are the key properties of ethyl (3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2-fluoropropanoate;hydrochloride?
ethyl (3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2-fluoropropanoate;hydrochloride has a molecular weight of 291.71 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2-fluoropropanoate;hydrochloride is sourced from PubChem (CID 171244023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).