ethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-propan-2-ylamino]acetate

C15H20ClNO4 — CID 62027762

IUPACethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(Cc1cc(Cl)c2c(c1)OCO2)C(C)C
InChIInChI=1S/C15H20ClNO4/c1-4-19-14(18)8-17(10(2)3)7-11-5-12(16)15-13(6-11)20-9-21-15/h5-6,10H,4,7-9H2,1-3H3
InChIKeyYSWOSKNRYXSLDZ-UHFFFAOYSA-N
MW313.78 g/mol
LogP2.84
Rot. Bonds6

About ethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-propan-2-ylamino]acetate

ethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-propan-2-ylamino]acetate (PubChem CID 62027762) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is ethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-propan-2-ylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-propan-2-ylamino]acetate
PubChem CID62027762
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Nameethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(Cc1cc(Cl)c2c(c1)OCO2)C(C)C
InChIInChI=1S/C15H20ClNO4/c1-4-19-14(18)8-17(10(2)3)7-11-5-12(16)15-13(6-11)20-9-21-15/h5-6,10H,4,7-9H2,1-3H3
InChIKeyYSWOSKNRYXSLDZ-UHFFFAOYSA-N
XLogP2.84
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-propan-2-ylamino]acetate
CID 62027394
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-propan-2-ylamino]acetic acid
CID 60839136
ethyl (3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate
CID 61150233
ethyl 2-[(3-chlorophenyl)methyl-propan-2-ylamino]acetate
CID 60775299
2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-methylamino]propan-1-ol
CID 113344617
methyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoate
CID 60780671
(2R)-2-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]propanoic acid
CID 104875465
ethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)-hydroxymethyl]butanoate
CID 62395424
ethyl 2-[propan-2-yl(pyridin-4-ylmethyl)amino]acetate
CID 62026995
ethyl 2-[propan-2-yl(thiophen-3-ylmethyl)amino]acetate
CID 62027010
ethyl (3S)-3-amino-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate
CID 93294681
2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylamino]acetic acid
CID 54945077

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-propan-2-ylamino]acetate?
The IUPAC name of ethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-propan-2-ylamino]acetate (CID 62027762) is ethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-propan-2-ylamino]acetate.
What is the SMILES notation for ethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-propan-2-ylamino]acetate?
The canonical SMILES for ethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-propan-2-ylamino]acetate is CCOC(=O)CN(Cc1cc(Cl)c2c(c1)OCO2)C(C)C.
What is the InChIKey of ethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-propan-2-ylamino]acetate?
The InChIKey is YSWOSKNRYXSLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-4-19-14(18)8-17(10(2)3)7-11-5-12(16)15-13(6-11)20-9-21-15/h5-6,10H,4,7-9H2,1-3H3.
What are the key properties of ethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-propan-2-ylamino]acetate?
ethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-propan-2-ylamino]acetate has a molecular weight of 313.78 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-propan-2-ylamino]acetate is sourced from PubChem (CID 62027762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).