ethyl 2-[1,3-benzodioxol-5-ylmethyl(cyclopropyl)amino]acetate

C15H19NO4 — CID 62027413

IUPACethyl 2-[1,3-benzodioxol-5-ylmethyl(cyclopropyl)amino]acetate
SMILESCCOC(=O)CN(Cc1ccc2c(c1)OCO2)C1CC1
InChIInChI=1S/C15H19NO4/c1-2-18-15(17)9-16(12-4-5-12)8-11-3-6-13-14(7-11)20-10-19-13/h3,6-7,12H,2,4-5,8-10H2,1H3
InChIKeyRQQGVPIXVMMMHA-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.94
Rot. Bonds6

About ethyl 2-[1,3-benzodioxol-5-ylmethyl(cyclopropyl)amino]acetate

ethyl 2-[1,3-benzodioxol-5-ylmethyl(cyclopropyl)amino]acetate (PubChem CID 62027413) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is ethyl 2-[1,3-benzodioxol-5-ylmethyl(cyclopropyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[1,3-benzodioxol-5-ylmethyl(cyclopropyl)amino]acetate
PubChem CID62027413
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Nameethyl 2-[1,3-benzodioxol-5-ylmethyl(cyclopropyl)amino]acetate
SMILESCCOC(=O)CN(Cc1ccc2c(c1)OCO2)C1CC1
InChIInChI=1S/C15H19NO4/c1-2-18-15(17)9-16(12-4-5-12)8-11-3-6-13-14(7-11)20-10-19-13/h3,6-7,12H,2,4-5,8-10H2,1H3
InChIKeyRQQGVPIXVMMMHA-UHFFFAOYSA-N
XLogP1.94
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[cyclopropyl(pyridin-4-ylmethyl)amino]acetate
CID 60697552
ethyl 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetate
CID 115257414
2-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(4-methylcyclohexyl)acetamide;hydrochloride
CID 119318289
N-[4-[[(4-aminocyclohexyl)-(1,3-benzodioxol-5-ylmethyl)amino]methyl]phenyl]acetamide
CID 23825297
ethyl 2-[benzyl(cycloheptyl)amino]acetate
CID 82925724
2-[cyclopropyl(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]acetic acid
CID 65058170
ethyl 2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetate
CID 167724083
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2,2-dimethylpropanamide
CID 42724635
6-amino-5-[2-[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 34940856
ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetate
CID 791345
N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentyl-N-ethylacetamide
CID 78801312
ethyl 2-[(4-chloro-6-methylpyrimidin-2-yl)methyl-cyclopropylamino]acetate
CID 80656819

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1,3-benzodioxol-5-ylmethyl(cyclopropyl)amino]acetate?
The IUPAC name of ethyl 2-[1,3-benzodioxol-5-ylmethyl(cyclopropyl)amino]acetate (CID 62027413) is ethyl 2-[1,3-benzodioxol-5-ylmethyl(cyclopropyl)amino]acetate.
What is the SMILES notation for ethyl 2-[1,3-benzodioxol-5-ylmethyl(cyclopropyl)amino]acetate?
The canonical SMILES for ethyl 2-[1,3-benzodioxol-5-ylmethyl(cyclopropyl)amino]acetate is CCOC(=O)CN(Cc1ccc2c(c1)OCO2)C1CC1.
What is the InChIKey of ethyl 2-[1,3-benzodioxol-5-ylmethyl(cyclopropyl)amino]acetate?
The InChIKey is RQQGVPIXVMMMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-2-18-15(17)9-16(12-4-5-12)8-11-3-6-13-14(7-11)20-10-19-13/h3,6-7,12H,2,4-5,8-10H2,1H3.
What are the key properties of ethyl 2-[1,3-benzodioxol-5-ylmethyl(cyclopropyl)amino]acetate?
ethyl 2-[1,3-benzodioxol-5-ylmethyl(cyclopropyl)amino]acetate has a molecular weight of 277.32 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1,3-benzodioxol-5-ylmethyl(cyclopropyl)amino]acetate is sourced from PubChem (CID 62027413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).