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

C17H22ClNO7S — CID 8952656

IUPAC[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc(Cl)c1OC
InChIInChI=1S/C17H22ClNO7S/c1-10(16(20)19(2)12-5-6-27(22,23)9-12)26-17(21)11-7-13(18)15(25-4)14(8-11)24-3/h7-8,10,12H,5-6,9H2,1-4H3/t10-,12-/m1/s1
InChIKeyKRWIOGDSWYVVTJ-ZYHUDNBSSA-N
MW419.88 g/mol
LogP1.55
Rot. Bonds6

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

[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate (PubChem CID 8952656) has the molecular formula C17H22ClNO7S and a molecular weight of 419.88 g/mol. Its IUPAC name is [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
PubChem CID8952656
Molecular FormulaC17H22ClNO7S
Molecular Weight419.88 g/mol
Exact Mass419.08
IUPAC Name[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc(Cl)c1OC
InChIInChI=1S/C17H22ClNO7S/c1-10(16(20)19(2)12-5-6-27(22,23)9-12)26-17(21)11-7-13(18)15(25-4)14(8-11)24-3/h7-8,10,12H,5-6,9H2,1-4H3/t10-,12-/m1/s1
InChIKeyKRWIOGDSWYVVTJ-ZYHUDNBSSA-N
XLogP1.55
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.88
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 8952673
3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-methoxy-N-methylbenzamide
CID 24679446
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 26011440
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 9003174
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 26008872
[(2R)-1-amino-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7362860
methyl 3-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methylbenzoate
CID 51932805
[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 8952488
(2S)-2-(2-chloro-4-fluorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 41188037
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8550211
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 8985511
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 8952665

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate?
The IUPAC name of [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate (CID 8952656) is [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate.
What is the SMILES notation for [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate?
The canonical SMILES for [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate is COc1cc(C(=O)O[C@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc(Cl)c1OC.
What is the InChIKey of [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate?
The InChIKey is KRWIOGDSWYVVTJ-ZYHUDNBSSA-N. The full InChI is InChI=1S/C17H22ClNO7S/c1-10(16(20)19(2)12-5-6-27(22,23)9-12)26-17(21)11-7-13(18)15(25-4)14(8-11)24-3/h7-8,10,12H,5-6,9H2,1-4H3/t10-,12-/m1/s1.
What are the key properties of [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate?
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate has a molecular weight of 419.88 g/mol, XLogP of 1.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate is sourced from PubChem (CID 8952656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).