[2-(cyclohexylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

C16H19NO5 — CID 2370567

IUPAC[2-(cyclohexylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)OCO2)NC1CCCCC1
InChIInChI=1S/C16H19NO5/c18-15(17-12-4-2-1-3-5-12)9-20-16(19)11-6-7-13-14(8-11)22-10-21-13/h6-8,12H,1-5,9-10H2,(H,17,18)
InChIKeyNGGXUZPFXKIYAY-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.02
Rot. Bonds4

About [2-(cyclohexylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

[2-(cyclohexylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 2370567) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is [2-(cyclohexylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-(cyclohexylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
PubChem CID2370567
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name[2-(cyclohexylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)OCO2)NC1CCCCC1
InChIInChI=1S/C16H19NO5/c18-15(17-12-4-2-1-3-5-12)9-20-16(19)11-6-7-13-14(8-11)22-10-21-13/h6-8,12H,1-5,9-10H2,(H,17,18)
InChIKeyNGGXUZPFXKIYAY-UHFFFAOYSA-N
XLogP2.02
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2999970
[2-(cyclooctylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 2626623
[2-(methylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2432731
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 9201392
[2-oxo-2-(propan-2-ylamino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 2556610
[2-(cycloheptylamino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 2430435
[2-(cyclooctylamino)-2-oxoethyl] 4-hydroxybenzoate
CID 2432953
[2-(cyclopropylamino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883585
[2-(cyclohexylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580285
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580084
[2-(cyclopentylamino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 6062228
[2-(cyclohexylamino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744492

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (CID 2370567) is [2-(cyclohexylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-(cyclohexylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-(cyclohexylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is O=C(COC(=O)c1ccc2c(c1)OCO2)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is NGGXUZPFXKIYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c18-15(17-12-4-2-1-3-5-12)9-20-16(19)11-6-7-13-14(8-11)22-10-21-13/h6-8,12H,1-5,9-10H2,(H,17,18).
What are the key properties of [2-(cyclohexylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
[2-(cyclohexylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 305.33 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 2370567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).