[(2R)-1-amino-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate

C12H14ClNO5 — CID 7362860

IUPAC[(2R)-1-amino-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@H](C)C(N)=O)cc(Cl)c1OC
InChIInChI=1S/C12H14ClNO5/c1-6(11(14)15)19-12(16)7-4-8(13)10(18-3)9(5-7)17-2/h4-6H,1-3H3,(H2,14,15)/t6-/m1/s1
InChIKeyZMBWVPOAHWIAKQ-ZCFIWIBFSA-N
MW287.70 g/mol
LogP1.39
Rot. Bonds5

About [(2R)-1-amino-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate

[(2R)-1-amino-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate (PubChem CID 7362860) has the molecular formula C12H14ClNO5 and a molecular weight of 287.70 g/mol. Its IUPAC name is [(2R)-1-amino-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-amino-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
PubChem CID7362860
Molecular FormulaC12H14ClNO5
Molecular Weight287.70 g/mol
Exact Mass287.06
IUPAC Name[(2R)-1-amino-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@H](C)C(N)=O)cc(Cl)c1OC
InChIInChI=1S/C12H14ClNO5/c1-6(11(14)15)19-12(16)7-4-8(13)10(18-3)9(5-7)17-2/h4-6H,1-3H3,(H2,14,15)/t6-/m1/s1
InChIKeyZMBWVPOAHWIAKQ-ZCFIWIBFSA-N
XLogP1.39
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-amino-1-oxopropan-2-yl] 3,5-dichloro-4-methoxybenzoate
CID 9126007
[(2S)-1-amino-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
CID 7711880
[(2R)-1-amino-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 2572150
[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-methoxybenzoate
CID 7952399
[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 8952673
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7681312
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 8952647
(1-amino-1-oxopropan-2-yl) 3-chloro-5-ethoxy-4-propoxybenzoate
CID 6914957
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7681280
[(2R)-1-amino-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2592042
[(1R)-1-(2-chlorophenyl)ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7362919
[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 18091727

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-amino-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate?
The IUPAC name of [(2R)-1-amino-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate (CID 7362860) is [(2R)-1-amino-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate.
What is the SMILES notation for [(2R)-1-amino-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate?
The canonical SMILES for [(2R)-1-amino-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate is COc1cc(C(=O)O[C@H](C)C(N)=O)cc(Cl)c1OC.
What is the InChIKey of [(2R)-1-amino-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate?
The InChIKey is ZMBWVPOAHWIAKQ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C12H14ClNO5/c1-6(11(14)15)19-12(16)7-4-8(13)10(18-3)9(5-7)17-2/h4-6H,1-3H3,(H2,14,15)/t6-/m1/s1.
What are the key properties of [(2R)-1-amino-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate?
[(2R)-1-amino-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate has a molecular weight of 287.70 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-amino-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate is sourced from PubChem (CID 7362860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).