methyl 3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate

C11H12ClNO4 — CID 43143689

IUPACmethyl 3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate
SMILESCOC(=O)CC(N)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C11H12ClNO4/c1-15-10(14)4-8(13)6-2-7(12)11-9(3-6)16-5-17-11/h2-3,8H,4-5,13H2,1H3
InChIKeyNQKGJXSVSLUHBT-UHFFFAOYSA-N
MW257.67 g/mol
LogP1.63
Rot. Bonds3

About methyl 3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate

methyl 3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate (PubChem CID 43143689) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is methyl 3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate
PubChem CID43143689
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Namemethyl 3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate
SMILESCOC(=O)CC(N)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C11H12ClNO4/c1-15-10(14)4-8(13)6-2-7(12)11-9(3-6)16-5-17-11/h2-3,8H,4-5,13H2,1H3
InChIKeyNQKGJXSVSLUHBT-UHFFFAOYSA-N
XLogP1.63
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate
CID 61150233
(3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanamide
CID 93257523
ethyl (3S)-3-amino-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate
CID 93294681
(2S)-2-amino-2-(7-chloro-1,3-benzodioxol-5-yl)ethanol
CID 93471728
methyl 3-(7-chloro-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanoate
CID 102564842
methyl (3R)-3-(7-chloro-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)propanoate
CID 95859841
(3S)-3-acetamido-3-(7-chloro-1,3-benzodioxol-5-yl)propanoic acid
CID 78947545
methyl (3R)-3-(7-chloro-1,3-benzodioxol-5-yl)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)propanoate
CID 136811425
methyl 3-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride
CID 44630877
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(methylamino)acetic acid
CID 43753685
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetamide
CID 60796925
ethyl 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(dimethylamino)propanoate
CID 64542018

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate?
The IUPAC name of methyl 3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate (CID 43143689) is methyl 3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate.
What is the SMILES notation for methyl 3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate?
The canonical SMILES for methyl 3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate is COC(=O)CC(N)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of methyl 3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate?
The InChIKey is NQKGJXSVSLUHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4/c1-15-10(14)4-8(13)6-2-7(12)11-9(3-6)16-5-17-11/h2-3,8H,4-5,13H2,1H3.
What are the key properties of methyl 3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate?
methyl 3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate has a molecular weight of 257.67 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate is sourced from PubChem (CID 43143689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).