2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-cyclopropylpropanoic acid

C14H16N2O5 — CID 61193605

IUPAC2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-cyclopropylpropanoic acid
SMILESCC(NC(=O)Nc1ccc2c(c1)OCO2)(C(=O)O)C1CC1
InChIInChI=1S/C14H16N2O5/c1-14(12(17)18,8-2-3-8)16-13(19)15-9-4-5-10-11(6-9)21-7-20-10/h4-6,8H,2-3,7H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyNUULBNXDAPZCAW-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.79
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-cyclopropylpropanoic acid

2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-cyclopropylpropanoic acid (PubChem CID 61193605) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-cyclopropylpropanoic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-cyclopropylpropanoic acid
PubChem CID61193605
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-cyclopropylpropanoic acid
SMILESCC(NC(=O)Nc1ccc2c(c1)OCO2)(C(=O)O)C1CC1
InChIInChI=1S/C14H16N2O5/c1-14(12(17)18,8-2-3-8)16-13(19)15-9-4-5-10-11(6-9)21-7-20-10/h4-6,8H,2-3,7H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyNUULBNXDAPZCAW-UHFFFAOYSA-N
XLogP1.79
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-5-ylamino)-2-cyclopropylpropanoic acid
CID 114992485
2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-ethylbutanoic acid
CID 79814694
1-(1,3-benzodioxol-5-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]urea
CID 113216884
(2R)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 103927435
1-(1,3-benzodioxol-5-yl)-3-(dicyclopropylmethyl)urea
CID 47141802
1-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)urea
CID 47152145
1-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)urea
CID 14545057
1-(1,3-benzodioxol-5-yl)-3-(2-methyl-2-phenylpropyl)urea
CID 113213317
3-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid
CID 146134401
N-(1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide
CID 803627
N-(1,3-benzodioxol-5-yl)-N',2,2-trimethyl-N'-phenylpropanediamide
CID 108967602
1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(4-fluorophenyl)urea
CID 47087353

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-cyclopropylpropanoic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-cyclopropylpropanoic acid (CID 61193605) is 2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-cyclopropylpropanoic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-cyclopropylpropanoic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-cyclopropylpropanoic acid is CC(NC(=O)Nc1ccc2c(c1)OCO2)(C(=O)O)C1CC1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-cyclopropylpropanoic acid?
The InChIKey is NUULBNXDAPZCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-14(12(17)18,8-2-3-8)16-13(19)15-9-4-5-10-11(6-9)21-7-20-10/h4-6,8H,2-3,7H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-cyclopropylpropanoic acid?
2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-cyclopropylpropanoic acid has a molecular weight of 292.29 g/mol, XLogP of 1.79, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-cyclopropylpropanoic acid is sourced from PubChem (CID 61193605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).