methyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoate

C12H14ClNO4 — CID 60780671

IUPACmethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoate
SMILESCOC(=O)C(C)NCc1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C12H14ClNO4/c1-7(12(15)16-2)14-5-8-3-9(13)11-10(4-8)17-6-18-11/h3-4,7,14H,5-6H2,1-2H3
InChIKeyCZKSQHSXPOAZBC-UHFFFAOYSA-N
MW271.70 g/mol
LogP1.72
Rot. Bonds4

About methyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoate

methyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoate (PubChem CID 60780671) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is methyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoate
PubChem CID60780671
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Namemethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoate
SMILESCOC(=O)C(C)NCc1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C12H14ClNO4/c1-7(12(15)16-2)14-5-8-3-9(13)11-10(4-8)17-6-18-11/h3-4,7,14H,5-6H2,1-2H3
InChIKeyCZKSQHSXPOAZBC-UHFFFAOYSA-N
XLogP1.72
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide
CID 43402374
methyl (2S)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoate
CID 43723662
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-N-methylpropanamide
CID 61057618
methyl (2S)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-3-methylbutanoate
CID 104864935
(2R)-2-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]propanoic acid
CID 104875465
(1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(furan-2-yl)ethanamine
CID 81402685
(1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-pyridin-4-ylethanamine
CID 81405385
(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutanoic acid
CID 120511070
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-piperidin-1-ylpropan-2-amine
CID 43749089
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-chlorophenyl)ethanamine
CID 43217095
6-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-4-methylhexanoic acid
CID 65290176
3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoic acid
CID 43143716

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoate?
The IUPAC name of methyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoate (CID 60780671) is methyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoate.
What is the SMILES notation for methyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoate?
The canonical SMILES for methyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoate is COC(=O)C(C)NCc1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of methyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoate?
The InChIKey is CZKSQHSXPOAZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-7(12(15)16-2)14-5-8-3-9(13)11-10(4-8)17-6-18-11/h3-4,7,14H,5-6H2,1-2H3.
What are the key properties of methyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoate?
methyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoate has a molecular weight of 271.70 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoate is sourced from PubChem (CID 60780671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).