2-[(7-chloro-1,3-benzodioxole-5-carbonyl)-ethylamino]-2-methylpropanoic acid

C14H16ClNO5 — CID 62818777

IUPAC2-[(7-chloro-1,3-benzodioxole-5-carbonyl)-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(=O)c1cc(Cl)c2c(c1)OCO2)C(C)(C)C(=O)O
InChIInChI=1S/C14H16ClNO5/c1-4-16(14(2,3)13(18)19)12(17)8-5-9(15)11-10(6-8)20-7-21-11/h5-6H,4,7H2,1-3H3,(H,18,19)
InChIKeyNYQZCUUVZNGTIB-UHFFFAOYSA-N
MW313.74 g/mol
LogP2.39
Rot. Bonds4

About 2-[(7-chloro-1,3-benzodioxole-5-carbonyl)-ethylamino]-2-methylpropanoic acid

2-[(7-chloro-1,3-benzodioxole-5-carbonyl)-ethylamino]-2-methylpropanoic acid (PubChem CID 62818777) has the molecular formula C14H16ClNO5 and a molecular weight of 313.74 g/mol. Its IUPAC name is 2-[(7-chloro-1,3-benzodioxole-5-carbonyl)-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(7-chloro-1,3-benzodioxole-5-carbonyl)-ethylamino]-2-methylpropanoic acid
PubChem CID62818777
Molecular FormulaC14H16ClNO5
Molecular Weight313.74 g/mol
Exact Mass313.07
IUPAC Name2-[(7-chloro-1,3-benzodioxole-5-carbonyl)-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(=O)c1cc(Cl)c2c(c1)OCO2)C(C)(C)C(=O)O
InChIInChI=1S/C14H16ClNO5/c1-4-16(14(2,3)13(18)19)12(17)8-5-9(15)11-10(6-8)20-7-21-11/h5-6H,4,7H2,1-3H3,(H,18,19)
InChIKeyNYQZCUUVZNGTIB-UHFFFAOYSA-N
XLogP2.39
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-chloro-N-(1-hydroxypropan-2-yl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 112704617
N-(3-amino-2,2-dimethylpropyl)-7-chloro-N-methyl-1,3-benzodioxole-5-carboxamide
CID 119656709
7-chloro-N-ethyl-N-(4-fluorophenyl)-1,3-benzodioxole-5-carboxamide
CID 51198670
4-[(7-chloro-1,3-benzodioxole-5-carbonyl)-methylamino]butanoic acid
CID 43240410
7-chloro-N-cyclohexyl-N-methyl-1,3-benzodioxole-5-carboxamide
CID 30756448
7-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-1,3-benzodioxole-5-carboxamide
CID 103772456
7-chloro-N-(2,3-dihydroxy-2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 66170274
5-chloro-N,N-diethyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 60651938
2-[(2-amino-2-oxoethyl)-(7-chloro-1,3-benzodioxole-5-carbonyl)amino]acetic acid
CID 107433941
7-chloro-N-[2-(ethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 9224824
N-(1-amino-2-cyclopropylpropan-2-yl)-7-chloro-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 119575688
7-chloro-N-ethyl-N-(thiophen-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 32582610

Frequently Asked Questions

What is the IUPAC name of 2-[(7-chloro-1,3-benzodioxole-5-carbonyl)-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(7-chloro-1,3-benzodioxole-5-carbonyl)-ethylamino]-2-methylpropanoic acid (CID 62818777) is 2-[(7-chloro-1,3-benzodioxole-5-carbonyl)-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(7-chloro-1,3-benzodioxole-5-carbonyl)-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(7-chloro-1,3-benzodioxole-5-carbonyl)-ethylamino]-2-methylpropanoic acid is CCN(C(=O)c1cc(Cl)c2c(c1)OCO2)C(C)(C)C(=O)O.
What is the InChIKey of 2-[(7-chloro-1,3-benzodioxole-5-carbonyl)-ethylamino]-2-methylpropanoic acid?
The InChIKey is NYQZCUUVZNGTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO5/c1-4-16(14(2,3)13(18)19)12(17)8-5-9(15)11-10(6-8)20-7-21-11/h5-6H,4,7H2,1-3H3,(H,18,19).
What are the key properties of 2-[(7-chloro-1,3-benzodioxole-5-carbonyl)-ethylamino]-2-methylpropanoic acid?
2-[(7-chloro-1,3-benzodioxole-5-carbonyl)-ethylamino]-2-methylpropanoic acid has a molecular weight of 313.74 g/mol, XLogP of 2.39, 4 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-benzodioxole-5-carbonyl)-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62818777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).