[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate

C19H25ClN2O6 — CID 8853777

IUPAC[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate
SMILESCOc1cc(C(=O)O[C@@H](C)C(=O)N2CCNC2=O)cc(Cl)c1OCCC(C)C
InChIInChI=1S/C19H25ClN2O6/c1-11(2)5-8-27-16-14(20)9-13(10-15(16)26-4)18(24)28-12(3)17(23)22-7-6-21-19(22)25/h9-12H,5-8H2,1-4H3,(H,21,25)/t12-/m0/s1
InChIKeyYXMOWVBGRSLAAB-LBPRGKRZSA-N
MW412.87 g/mol
LogP2.87
Rot. Bonds8

About [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate

[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate (PubChem CID 8853777) has the molecular formula C19H25ClN2O6 and a molecular weight of 412.87 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate
PubChem CID8853777
Molecular FormulaC19H25ClN2O6
Molecular Weight412.87 g/mol
Exact Mass412.14
IUPAC Name[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate
SMILESCOc1cc(C(=O)O[C@@H](C)C(=O)N2CCNC2=O)cc(Cl)c1OCCC(C)C
InChIInChI=1S/C19H25ClN2O6/c1-11(2)5-8-27-16-14(20)9-13(10-15(16)26-4)18(24)28-12(3)17(23)22-7-6-21-19(22)25/h9-12H,5-8H2,1-4H3,(H,21,25)/t12-/m0/s1
InChIKeyYXMOWVBGRSLAAB-LBPRGKRZSA-N
XLogP2.87
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 18091727
[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 8942077
[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951435
[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3,5-difluorobenzoate
CID 8728241
1-[4-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]piperazin-1-yl]ethanone
CID 78777676
[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 112759581
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 8952647
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]methanone;hydrochloride
CID 120659326
[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-methoxybenzoate
CID 7952399
[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 2,3-dihydro-1H-indene-5-carboxylate
CID 46617596
3-chloro-5-methoxy-N-methyl-4-(3-methylbutoxy)-N-piperidin-4-ylbenzamide;hydrochloride
CID 119443735
[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-iodobenzoate
CID 18090831

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate?
The IUPAC name of [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate (CID 8853777) is [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate.
What is the SMILES notation for [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate?
The canonical SMILES for [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate is COc1cc(C(=O)O[C@@H](C)C(=O)N2CCNC2=O)cc(Cl)c1OCCC(C)C.
What is the InChIKey of [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate?
The InChIKey is YXMOWVBGRSLAAB-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H25ClN2O6/c1-11(2)5-8-27-16-14(20)9-13(10-15(16)26-4)18(24)28-12(3)17(23)22-7-6-21-19(22)25/h9-12H,5-8H2,1-4H3,(H,21,25)/t12-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate?
[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate has a molecular weight of 412.87 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate is sourced from PubChem (CID 8853777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).