[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

C15H17NO5 — CID 9201392

IUPAC[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESC[C@@H](NC(=O)COC(=O)c1ccc2c(c1)OCO2)C1CC1
InChIInChI=1S/C15H17NO5/c1-9(10-2-3-10)16-14(17)7-19-15(18)11-4-5-12-13(6-11)21-8-20-12/h4-6,9-10H,2-3,7-8H2,1H3,(H,16,17)/t9-/m1/s1
InChIKeyQYCYOOSKVDKZSW-SECBINFHSA-N
MW291.30 g/mol
LogP1.49
Rot. Bonds5

About [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 9201392) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
PubChem CID9201392
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESC[C@@H](NC(=O)COC(=O)c1ccc2c(c1)OCO2)C1CC1
InChIInChI=1S/C15H17NO5/c1-9(10-2-3-10)16-14(17)7-19-15(18)11-4-5-12-13(6-11)21-8-20-12/h4-6,9-10H,2-3,7-8H2,1H3,(H,16,17)/t9-/m1/s1
InChIKeyQYCYOOSKVDKZSW-SECBINFHSA-N
XLogP1.49
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate with MolForge

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Related Compounds

[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491217
[2-oxo-2-(propan-2-ylamino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 2556610
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 1,3-benzodioxole-5-carboxylate
CID 2556650
N-[(1R)-1-cyclopropylethyl]-1,3-benzodioxole-5-carboxamide
CID 51464805
[2-(methylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2432731
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 3,4-difluorobenzoate
CID 9490825
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 7706247
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-amino-4-methylbenzoate
CID 9289552
[2-(cyclohexylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2370567
[2-(3-methylbutylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556623
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] benzoate
CID 9018942
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417009

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (CID 9201392) is [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is C[C@@H](NC(=O)COC(=O)c1ccc2c(c1)OCO2)C1CC1.
What is the InChIKey of [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is QYCYOOSKVDKZSW-SECBINFHSA-N. The full InChI is InChI=1S/C15H17NO5/c1-9(10-2-3-10)16-14(17)7-19-15(18)11-4-5-12-13(6-11)21-8-20-12/h4-6,9-10H,2-3,7-8H2,1H3,(H,16,17)/t9-/m1/s1.
What are the key properties of [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 291.30 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 9201392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).