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

C16H21NO4 — CID 61002101

IUPACethyl 2-(1,3-benzodioxol-5-yl)-2-(cyclopropylmethylamino)propanoate
SMILESCCOC(=O)C(C)(NCC1CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H21NO4/c1-3-19-15(18)16(2,17-9-11-4-5-11)12-6-7-13-14(8-12)21-10-20-13/h6-8,11,17H,3-5,9-10H2,1-2H3
InChIKeyIUEUXYZOUZMXQU-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.19
Rot. Bonds6

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

ethyl 2-(1,3-benzodioxol-5-yl)-2-(cyclopropylmethylamino)propanoate (PubChem CID 61002101) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is ethyl 2-(1,3-benzodioxol-5-yl)-2-(cyclopropylmethylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-(1,3-benzodioxol-5-yl)-2-(cyclopropylmethylamino)propanoate
PubChem CID61002101
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nameethyl 2-(1,3-benzodioxol-5-yl)-2-(cyclopropylmethylamino)propanoate
SMILESCCOC(=O)C(C)(NCC1CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H21NO4/c1-3-19-15(18)16(2,17-9-11-4-5-11)12-6-7-13-14(8-12)21-10-20-13/h6-8,11,17H,3-5,9-10H2,1-2H3
InChIKeyIUEUXYZOUZMXQU-UHFFFAOYSA-N
XLogP2.19
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)propanoate
CID 60796809
methyl 2-(cyclopropylmethylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate
CID 61001719
2-(1,3-benzodioxol-5-yl)-2-(ethylamino)propanamide
CID 60786055
ethyl 2-(cyclopropylmethylamino)-2-(2,5-dimethylphenyl)propanoate
CID 61001487
methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(ethylamino)propanoate
CID 54918112
2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)propanoic acid
CID 43754410
ethyl 4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-methylbutanoate
CID 55047904
ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-difluoro-3-hydroxybutanoate
CID 62396774
ethyl (2S)-2-acetamido-3-(1,3-benzodioxol-5-yl)-2-methylpropanoate
CID 174453233
4-amino-2-(1,3-benzodioxol-5-yl)butan-2-ol
CID 82395145
ethyl 2-(3-bromophenyl)-2-(oxolan-2-ylmethylamino)propanoate
CID 60993481
ethyl 2-(1,3-benzodioxol-5-yloxy)-2,2-difluoroacetate
CID 66452196

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-benzodioxol-5-yl)-2-(cyclopropylmethylamino)propanoate?
The IUPAC name of ethyl 2-(1,3-benzodioxol-5-yl)-2-(cyclopropylmethylamino)propanoate (CID 61002101) is ethyl 2-(1,3-benzodioxol-5-yl)-2-(cyclopropylmethylamino)propanoate.
What is the SMILES notation for ethyl 2-(1,3-benzodioxol-5-yl)-2-(cyclopropylmethylamino)propanoate?
The canonical SMILES for ethyl 2-(1,3-benzodioxol-5-yl)-2-(cyclopropylmethylamino)propanoate is CCOC(=O)C(C)(NCC1CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl 2-(1,3-benzodioxol-5-yl)-2-(cyclopropylmethylamino)propanoate?
The InChIKey is IUEUXYZOUZMXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-3-19-15(18)16(2,17-9-11-4-5-11)12-6-7-13-14(8-12)21-10-20-13/h6-8,11,17H,3-5,9-10H2,1-2H3.
What are the key properties of ethyl 2-(1,3-benzodioxol-5-yl)-2-(cyclopropylmethylamino)propanoate?
ethyl 2-(1,3-benzodioxol-5-yl)-2-(cyclopropylmethylamino)propanoate has a molecular weight of 291.35 g/mol, XLogP of 2.19, 6 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-(cyclopropylmethylamino)propanoate is sourced from PubChem (CID 61002101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).