cis-(1S,2R)-2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid

C14H15NO5 — CID 125153991

IUPACcis-(1S,2R)-2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H15NO5/c16-13(9-6-10(9)14(17)18)15-4-3-8-1-2-11-12(5-8)20-7-19-11/h1-2,5,9-10H,3-4,6-7H2,(H,15,16)(H,17,18)/t9-,10+/m1/s1
InChIKeyXTNGUVGYAIOOHC-ZJUUUORDSA-N
MW277.28 g/mol
LogP0.79
Rot. Bonds5

About cis-(1S,2R)-2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid

cis-(1S,2R)-2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 125153991) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is cis-(1S,2R)-2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID125153991
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Namecis-(1S,2R)-2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H15NO5/c16-13(9-6-10(9)14(17)18)15-4-3-8-1-2-11-12(5-8)20-7-19-11/h1-2,5,9-10H,3-4,6-7H2,(H,15,16)(H,17,18)/t9-,10+/m1/s1
InChIKeyXTNGUVGYAIOOHC-ZJUUUORDSA-N
XLogP0.79
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1R,2R)-2-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125119800
(2R,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 125148120
1-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(dimethylamino)ethyl]cyclopropane-1,2-dicarboxamide
CID 109133652
(2R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
CID 125439858
(2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
CID 125439859
1-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-methoxyethyl)cyclopropane-1,2-dicarboxamide
CID 109132923
2-[2-(4-fluorophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60792833
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-phenylpyrazolidine-3-carboxamide
CID 52975622
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide
CID 115167361
trans-(1S,2S)-2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125131473
2-[2-(3-methoxy-4-methylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119185445
N-(1,3-benzodioxol-5-ylmethyl)-2-phenylcyclopropane-1-carboxamide
CID 2862795

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid (CID 125153991) is cis-(1S,2R)-2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid is O=C(O)[C@H]1C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of cis-(1S,2R)-2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is XTNGUVGYAIOOHC-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H15NO5/c16-13(9-6-10(9)14(17)18)15-4-3-8-1-2-11-12(5-8)20-7-19-11/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 cis-(1S,2R)-2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
cis-(1S,2R)-2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 277.28 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 125153991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).