N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]oxirane-2-carboxamide

C14H17NO4 — CID 154880133

IUPACN-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]oxirane-2-carboxamide
SMILESCC(C)(CNC(=O)C1CO1)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H17NO4/c1-14(2,7-15-13(16)12-6-17-12)9-3-4-10-11(5-9)19-8-18-10/h3-5,12H,6-8H2,1-2H3,(H,15,16)
InChIKeyJMDAENXZUTXECW-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.21
Rot. Bonds4

About N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]oxirane-2-carboxamide

N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]oxirane-2-carboxamide (PubChem CID 154880133) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]oxirane-2-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]oxirane-2-carboxamide
PubChem CID154880133
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]oxirane-2-carboxamide
SMILESCC(C)(CNC(=O)C1CO1)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H17NO4/c1-14(2,7-15-13(16)12-6-17-12)9-3-4-10-11(5-9)19-8-18-10/h3-5,12H,6-8H2,1-2H3,(H,15,16)
InChIKeyJMDAENXZUTXECW-UHFFFAOYSA-N
XLogP1.21
TPSA60.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]morpholine-2-carboxamide
CID 119760050
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]pyrrolidine-3-carboxamide
CID 119760054
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-(methylamino)acetamide
CID 115152169
4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]carbamoyl]benzoic acid
CID 119183117
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119760041
9-amino-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120987988
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1,2-oxazole-3-carboxamide
CID 71935205
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]oxane-4-carboxamide
CID 113090626
1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea
CID 86871002
3-amino-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]butanamide;hydrochloride
CID 119760047
2-(1,3-benzodioxol-5-yl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine
CID 115261413
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2,3,4,5-tetrafluorobenzamide
CID 71882151

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]oxirane-2-carboxamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]oxirane-2-carboxamide (CID 154880133) is N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]oxirane-2-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]oxirane-2-carboxamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]oxirane-2-carboxamide is CC(C)(CNC(=O)C1CO1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]oxirane-2-carboxamide?
The InChIKey is JMDAENXZUTXECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-14(2,7-15-13(16)12-6-17-12)9-3-4-10-11(5-9)19-8-18-10/h3-5,12H,6-8H2,1-2H3,(H,15,16).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]oxirane-2-carboxamide?
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]oxirane-2-carboxamide has a molecular weight of 263.29 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]oxirane-2-carboxamide is sourced from PubChem (CID 154880133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).