trans-(1R,2R)-2-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid

C14H15NO6 — CID 125119800

IUPACtrans-(1R,2R)-2-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1C(=O)NCCOc1ccc2c(c1)OCO2
InChIInChI=1S/C14H15NO6/c16-13(9-6-10(9)14(17)18)15-3-4-19-8-1-2-11-12(5-8)21-7-20-11/h1-2,5,9-10H,3-4,6-7H2,(H,15,16)(H,17,18)/t9-,10-/m1/s1
InChIKeyOYPZYAZGODRKLI-NXEZZACHSA-N
MW293.27 g/mol
LogP0.63
Rot. Bonds6

About trans-(1R,2R)-2-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 125119800) has the molecular formula C14H15NO6 and a molecular weight of 293.27 g/mol. Its IUPAC name is trans-(1R,2R)-2-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID125119800
Molecular FormulaC14H15NO6
Molecular Weight293.27 g/mol
Exact Mass293.09
IUPAC Nametrans-(1R,2R)-2-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1C(=O)NCCOc1ccc2c(c1)OCO2
InChIInChI=1S/C14H15NO6/c16-13(9-6-10(9)14(17)18)15-3-4-19-8-1-2-11-12(5-8)21-7-20-11/h1-2,5,9-10H,3-4,6-7H2,(H,15,16)(H,17,18)/t9-,10-/m1/s1
InChIKeyOYPZYAZGODRKLI-NXEZZACHSA-N
XLogP0.63
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

cis-(1S,2R)-2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125153991
trans-(1R,2R)-2-[2-(3,4-difluorophenoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125154161
(2R,3S)-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methylmorpholine-3-carboxamide
CID 120925919
9-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120986252
trans-(1R,2R)-2-[2-(3-methoxyphenoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125150665
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]bicyclo[1.1.0]butane-1-carboxamide
CID 167762290
1-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-methoxyethyl)cyclopropane-1,2-dicarboxamide
CID 109132923
ethyl N-[2-(1,3-benzodioxol-5-yloxy)ethyl]carbamate
CID 113101754
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119735550
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(4-chlorophenyl)acetamide
CID 30350371
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 55747326
3-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoylamino]-N-cyclohexylpropanamide
CID 55931080

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid (CID 125119800) is trans-(1R,2R)-2-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid is O=C(O)[C@@H]1C[C@H]1C(=O)NCCOc1ccc2c(c1)OCO2.
What is the InChIKey of trans-(1R,2R)-2-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is OYPZYAZGODRKLI-NXEZZACHSA-N. The full InChI is InChI=1S/C14H15NO6/c16-13(9-6-10(9)14(17)18)15-3-4-19-8-1-2-11-12(5-8)21-7-20-11/h1-2,5,9-10H,3-4,6-7H2,(H,15,16)(H,17,18)/t9-,10-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 293.27 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 125119800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).