3-[(6-chloro-1,3-benzodioxol-5-yl)carbamoyl-methylamino]propanoic acid

C12H13ClN2O5 — CID 122075057

IUPAC3-[(6-chloro-1,3-benzodioxol-5-yl)carbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Nc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C12H13ClN2O5/c1-15(3-2-11(16)17)12(18)14-8-5-10-9(4-7(8)13)19-6-20-10/h4-5H,2-3,6H2,1H3,(H,14,18)(H,16,17)
InChIKeyRYMHUHOAFVAHGD-UHFFFAOYSA-N
MW300.70 g/mol
LogP2.01
Rot. Bonds4

About 3-[(6-chloro-1,3-benzodioxol-5-yl)carbamoyl-methylamino]propanoic acid

3-[(6-chloro-1,3-benzodioxol-5-yl)carbamoyl-methylamino]propanoic acid (PubChem CID 122075057) has the molecular formula C12H13ClN2O5 and a molecular weight of 300.70 g/mol. Its IUPAC name is 3-[(6-chloro-1,3-benzodioxol-5-yl)carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(6-chloro-1,3-benzodioxol-5-yl)carbamoyl-methylamino]propanoic acid
PubChem CID122075057
Molecular FormulaC12H13ClN2O5
Molecular Weight300.70 g/mol
Exact Mass300.05
IUPAC Name3-[(6-chloro-1,3-benzodioxol-5-yl)carbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Nc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C12H13ClN2O5/c1-15(3-2-11(16)17)12(18)14-8-5-10-9(4-7(8)13)19-6-20-10/h4-5H,2-3,6H2,1H3,(H,14,18)(H,16,17)
InChIKeyRYMHUHOAFVAHGD-UHFFFAOYSA-N
XLogP2.01
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.70
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[methyl-[(6-methyl-1,3-benzodioxol-5-yl)carbamoyl]amino]propanoic acid
CID 122089234
3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid
CID 62231463
N-(6-chloro-1,3-benzodioxol-5-yl)butanamide
CID 34536772
3-[(2-chloro-4-cyanophenyl)carbamoyl-methylamino]propanoic acid
CID 107809258
N-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethylpropanamide
CID 60699580
3-[(3-chloro-2-methylphenyl)carbamoyl-methylamino]propanoic acid
CID 61182598
3-(6-amino-1,3-benzodioxol-5-yl)-1-ethyl-1-methylurea
CID 79160086
3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-2-methyl-3-oxopropanoic acid
CID 114897911
3-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(methyl)amino]propanoic acid
CID 61185392
1-[(2R)-butan-2-yl]-3-(6-chloro-1,3-benzodioxol-5-yl)urea
CID 51928180
N-(6-chloro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 43616646
2-hydroxyethyl N-(6-chloro-1,3-benzodioxol-5-yl)carbamate
CID 79346610

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-1,3-benzodioxol-5-yl)carbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[(6-chloro-1,3-benzodioxol-5-yl)carbamoyl-methylamino]propanoic acid (CID 122075057) is 3-[(6-chloro-1,3-benzodioxol-5-yl)carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(6-chloro-1,3-benzodioxol-5-yl)carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(6-chloro-1,3-benzodioxol-5-yl)carbamoyl-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)Nc1cc2c(cc1Cl)OCO2.
What is the InChIKey of 3-[(6-chloro-1,3-benzodioxol-5-yl)carbamoyl-methylamino]propanoic acid?
The InChIKey is RYMHUHOAFVAHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O5/c1-15(3-2-11(16)17)12(18)14-8-5-10-9(4-7(8)13)19-6-20-10/h4-5H,2-3,6H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 3-[(6-chloro-1,3-benzodioxol-5-yl)carbamoyl-methylamino]propanoic acid?
3-[(6-chloro-1,3-benzodioxol-5-yl)carbamoyl-methylamino]propanoic acid has a molecular weight of 300.70 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-1,3-benzodioxol-5-yl)carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122075057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).