ethyl 2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)propanoate

C15H19NO4 — CID 60796809

IUPACethyl 2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)propanoate
SMILESCCOC(=O)C(C)(NC1CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H19NO4/c1-3-18-14(17)15(2,16-11-5-6-11)10-4-7-12-13(8-10)20-9-19-12/h4,7-8,11,16H,3,5-6,9H2,1-2H3
InChIKeyIFYUNSXBVQNAKO-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.95
Rot. Bonds5

About ethyl 2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)propanoate

ethyl 2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)propanoate (PubChem CID 60796809) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is ethyl 2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)propanoate
PubChem CID60796809
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Nameethyl 2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)propanoate
SMILESCCOC(=O)C(C)(NC1CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H19NO4/c1-3-18-14(17)15(2,16-11-5-6-11)10-4-7-12-13(8-10)20-9-19-12/h4,7-8,11,16H,3,5-6,9H2,1-2H3
InChIKeyIFYUNSXBVQNAKO-UHFFFAOYSA-N
XLogP1.95
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(1,3-benzodioxol-5-yl)-2-(cyclopropylmethylamino)propanoate
CID 61002101
2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)propanoic acid
CID 43754410
2-(1,3-benzodioxol-5-yl)-2-(ethylamino)propanamide
CID 60786055
ethyl 2-(cyclopentylamino)-2-phenylpropanoate
CID 54893875
2-(cyclopentylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 60998760
ethyl 2-(2-chlorophenyl)-2-(cyclopropylamino)propanoate
CID 54918219
ethyl 2-(cyclopentylamino)-2-(2,5-dimethylphenyl)propanoate
CID 60998776
ethyl 2-(cyclopropylamino)-2-(2-methoxy-5-methylphenyl)propanoate
CID 60796294
ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-difluoro-3-hydroxybutanoate
CID 62396774
ethyl 4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-methylbutanoate
CID 55047904
ethyl 2-(cyclopentylamino)-2-(2,5-difluorophenyl)propanoate
CID 60997342
ethyl (2S)-2-acetamido-3-(1,3-benzodioxol-5-yl)-2-methylpropanoate
CID 174453233

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)propanoate?
The IUPAC name of ethyl 2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)propanoate (CID 60796809) is ethyl 2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)propanoate.
What is the SMILES notation for ethyl 2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)propanoate?
The canonical SMILES for ethyl 2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)propanoate is CCOC(=O)C(C)(NC1CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl 2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)propanoate?
The InChIKey is IFYUNSXBVQNAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-3-18-14(17)15(2,16-11-5-6-11)10-4-7-12-13(8-10)20-9-19-12/h4,7-8,11,16H,3,5-6,9H2,1-2H3.
What are the key properties of ethyl 2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)propanoate?
ethyl 2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)propanoate has a molecular weight of 277.32 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)propanoate is sourced from PubChem (CID 60796809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).