trans-(1R,2R)-2-[1,3-benzodioxol-5-ylmethyl(2-methoxyethyl)carbamoyl]cyclopropane-1-carboxylic acid

C16H19NO6 — CID 125131926

IUPACtrans-(1R,2R)-2-[1,3-benzodioxol-5-ylmethyl(2-methoxyethyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCOCCN(Cc1ccc2c(c1)OCO2)C(=O)[C@@H]1C[C@H]1C(=O)O
InChIInChI=1S/C16H19NO6/c1-21-5-4-17(15(18)11-7-12(11)16(19)20)8-10-2-3-13-14(6-10)23-9-22-13/h2-3,6,11-12H,4-5,7-9H2,1H3,(H,19,20)/t11-,12-/m1/s1
InChIKeyPOHNSZQKJXUCNI-VXGBXAGGSA-N
MW321.33 g/mol
LogP1.11
Rot. Bonds7

About trans-(1R,2R)-2-[1,3-benzodioxol-5-ylmethyl(2-methoxyethyl)carbamoyl]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[1,3-benzodioxol-5-ylmethyl(2-methoxyethyl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 125131926) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is trans-(1R,2R)-2-[1,3-benzodioxol-5-ylmethyl(2-methoxyethyl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[1,3-benzodioxol-5-ylmethyl(2-methoxyethyl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID125131926
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Nametrans-(1R,2R)-2-[1,3-benzodioxol-5-ylmethyl(2-methoxyethyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCOCCN(Cc1ccc2c(c1)OCO2)C(=O)[C@@H]1C[C@H]1C(=O)O
InChIInChI=1S/C16H19NO6/c1-21-5-4-17(15(18)11-7-12(11)16(19)20)8-10-2-3-13-14(6-10)23-9-22-13/h2-3,6,11-12H,4-5,7-9H2,1H3,(H,19,20)/t11-,12-/m1/s1
InChIKeyPOHNSZQKJXUCNI-VXGBXAGGSA-N
XLogP1.11
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze trans-(1R,2R)-2-[1,3-benzodioxol-5-ylmethyl(2-methoxyethyl)carbamoyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

trans-(1R,2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(furan-2-yl)-N-(2-methoxyethyl)cyclopropane-1-carboxamide
CID 96510318
1-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)-3-[(1R,2R)-2-methylcyclopropyl]urea
CID 96516517
3-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)cyclohexane-1-carboxamide;hydrochloride
CID 119782938
N-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropylmethylamino)-N-(2-methoxyethyl)acetamide
CID 119782947
4-[[1,3-benzodioxol-5-ylmethyl(2-methoxyethyl)carbamoyl]amino]butanoic acid
CID 122023297
3-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-3-phenylpropanamide;hydrochloride
CID 119951448
5-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-2-methylbenzamide;hydrochloride
CID 120632437
3-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)propanamide;hydrochloride
CID 120610684
N-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 136571111
3-(1,3-benzodioxol-5-yl)-1,1-bis(2-methoxyethyl)urea
CID 51324616
1-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-methoxyethyl)cyclopropane-1,2-dicarboxamide
CID 109132923
3-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-1-(2-methoxyethyl)thiourea
CID 7944636

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[1,3-benzodioxol-5-ylmethyl(2-methoxyethyl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[1,3-benzodioxol-5-ylmethyl(2-methoxyethyl)carbamoyl]cyclopropane-1-carboxylic acid (CID 125131926) is trans-(1R,2R)-2-[1,3-benzodioxol-5-ylmethyl(2-methoxyethyl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[1,3-benzodioxol-5-ylmethyl(2-methoxyethyl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[1,3-benzodioxol-5-ylmethyl(2-methoxyethyl)carbamoyl]cyclopropane-1-carboxylic acid is COCCN(Cc1ccc2c(c1)OCO2)C(=O)[C@@H]1C[C@H]1C(=O)O.
What is the InChIKey of trans-(1R,2R)-2-[1,3-benzodioxol-5-ylmethyl(2-methoxyethyl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is POHNSZQKJXUCNI-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H19NO6/c1-21-5-4-17(15(18)11-7-12(11)16(19)20)8-10-2-3-13-14(6-10)23-9-22-13/h2-3,6,11-12H,4-5,7-9H2,1H3,(H,19,20)/t11-,12-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[1,3-benzodioxol-5-ylmethyl(2-methoxyethyl)carbamoyl]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[1,3-benzodioxol-5-ylmethyl(2-methoxyethyl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 321.33 g/mol, XLogP of 1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[1,3-benzodioxol-5-ylmethyl(2-methoxyethyl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 125131926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).