[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 3-amino-2-chlorobenzoate

C13H17ClN2O4 — CID 115936108

IUPAC[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 3-amino-2-chlorobenzoate
SMILESCOCC(C)NC(=O)COC(=O)c1cccc(N)c1Cl
InChIInChI=1S/C13H17ClN2O4/c1-8(6-19-2)16-11(17)7-20-13(18)9-4-3-5-10(15)12(9)14/h3-5,8H,6-7,15H2,1-2H3,(H,16,17)
InChIKeyXLFSGUZJGHWZCU-UHFFFAOYSA-N
MW300.74 g/mol
LogP1.23
Rot. Bonds6

About [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 3-amino-2-chlorobenzoate

[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 3-amino-2-chlorobenzoate (PubChem CID 115936108) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 3-amino-2-chlorobenzoate.

Molecular Properties

Compound Name[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 3-amino-2-chlorobenzoate
PubChem CID115936108
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 3-amino-2-chlorobenzoate
SMILESCOCC(C)NC(=O)COC(=O)c1cccc(N)c1Cl
InChIInChI=1S/C13H17ClN2O4/c1-8(6-19-2)16-11(17)7-20-13(18)9-4-3-5-10(15)12(9)14/h3-5,8H,6-7,15H2,1-2H3,(H,16,17)
InChIKeyXLFSGUZJGHWZCU-UHFFFAOYSA-N
XLogP1.23
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 2-(2-aminophenyl)acetate
CID 61487898
[2-(butan-2-ylamino)-2-oxoethyl] 3-amino-2-methylbenzoate
CID 61320756
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,3-dichlorobenzoate
CID 2645595
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 5-acetylthiophene-2-carboxylate
CID 18169787
2-(2-chloro-3-methylanilino)-N-(1-methoxypropan-2-yl)acetamide
CID 113246770
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
CID 55318748
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 1,5-dimethylpyrazole-4-carboxylate
CID 55562938
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 6-methoxypyridine-3-carboxylate
CID 18169821
3-bromo-2-chloro-N-(1-methoxypropan-2-yl)benzamide
CID 103975283
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 55704928
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 7471728
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate
CID 55312037

Frequently Asked Questions

What is the IUPAC name of [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 3-amino-2-chlorobenzoate?
The IUPAC name of [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 3-amino-2-chlorobenzoate (CID 115936108) is [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 3-amino-2-chlorobenzoate.
What is the SMILES notation for [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 3-amino-2-chlorobenzoate?
The canonical SMILES for [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 3-amino-2-chlorobenzoate is COCC(C)NC(=O)COC(=O)c1cccc(N)c1Cl.
What is the InChIKey of [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 3-amino-2-chlorobenzoate?
The InChIKey is XLFSGUZJGHWZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-8(6-19-2)16-11(17)7-20-13(18)9-4-3-5-10(15)12(9)14/h3-5,8H,6-7,15H2,1-2H3,(H,16,17).
What are the key properties of [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 3-amino-2-chlorobenzoate?
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 3-amino-2-chlorobenzoate has a molecular weight of 300.74 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 3-amino-2-chlorobenzoate is sourced from PubChem (CID 115936108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).