2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylamino]acetic acid

C13H14ClNO4 — CID 54945077

IUPAC2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylamino]acetic acid
SMILESO=C(O)CN(Cc1cc(Cl)c2c(c1)OCO2)C1CC1
InChIInChI=1S/C13H14ClNO4/c14-10-3-8(4-11-13(10)19-7-18-11)5-15(6-12(16)17)9-1-2-9/h3-4,9H,1-2,5-7H2,(H,16,17)
InChIKeyXCSBAZRCALOVGB-UHFFFAOYSA-N
MW283.71 g/mol
LogP2.12
Rot. Bonds5

About 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylamino]acetic acid

2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylamino]acetic acid (PubChem CID 54945077) has the molecular formula C13H14ClNO4 and a molecular weight of 283.71 g/mol. Its IUPAC name is 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylamino]acetic acid.

Molecular Properties

Compound Name2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylamino]acetic acid
PubChem CID54945077
Molecular FormulaC13H14ClNO4
Molecular Weight283.71 g/mol
Exact Mass283.06
IUPAC Name2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylamino]acetic acid
SMILESO=C(O)CN(Cc1cc(Cl)c2c(c1)OCO2)C1CC1
InChIInChI=1S/C13H14ClNO4/c14-10-3-8(4-11-13(10)19-7-18-11)5-15(6-12(16)17)9-1-2-9/h3-4,9H,1-2,5-7H2,(H,16,17)
InChIKeyXCSBAZRCALOVGB-UHFFFAOYSA-N
XLogP2.12
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79262963
2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetic acid
CID 167858709
2-[cyclopropyl(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]acetic acid
CID 65058170
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-(cyclopropylmethyl)amino]acetic acid
CID 43656778
3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoic acid
CID 43143716
2-[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]azetidin-3-yl]acetic acid
CID 64616505
2-[cyclopropyl-[(4-hydroxy-3,5-dimethylphenyl)methyl]amino]acetic acid
CID 65057571
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-propan-2-ylamino]acetic acid
CID 60839136
2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-methylamino]propan-1-ol
CID 113344617
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]cyclopropanamine
CID 43087529
ethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-propan-2-ylamino]acetate
CID 62027762
2-[(4-chloro-2-fluorophenyl)methyl-cyclopropylamino]acetic acid
CID 114850884

Frequently Asked Questions

What is the IUPAC name of 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylamino]acetic acid?
The IUPAC name of 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylamino]acetic acid (CID 54945077) is 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylamino]acetic acid.
What is the SMILES notation for 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylamino]acetic acid?
The canonical SMILES for 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylamino]acetic acid is O=C(O)CN(Cc1cc(Cl)c2c(c1)OCO2)C1CC1.
What is the InChIKey of 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylamino]acetic acid?
The InChIKey is XCSBAZRCALOVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO4/c14-10-3-8(4-11-13(10)19-7-18-11)5-15(6-12(16)17)9-1-2-9/h3-4,9H,1-2,5-7H2,(H,16,17).
What are the key properties of 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylamino]acetic acid?
2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylamino]acetic acid has a molecular weight of 283.71 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylamino]acetic acid is sourced from PubChem (CID 54945077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).