methyl (6S)-1-chloro-3-[(3,5-dimethylphenyl)methylamino]-4-oxospiro[6,7-dihydropyrrolo[1,2-a]pyrazine-8,1'-cyclopropane]-6-carboxylate

C20H22ClN3O3 — CID 177114829

IUPACmethyl (6S)-1-chloro-3-[(3,5-dimethylphenyl)methylamino]-4-oxospiro[6,7-dihydropyrrolo[1,2-a]pyrazine-8,1'-cyclopropane]-6-carboxylate
SMILESCOC(=O)[C@@H]1CC2(CC2)c2c(Cl)nc(NCc3cc(C)cc(C)c3)c(=O)n21
InChIInChI=1S/C20H22ClN3O3/c1-11-6-12(2)8-13(7-11)10-22-17-18(25)24-14(19(26)27-3)9-20(4-5-20)15(24)16(21)23-17/h6-8,14H,4-5,9-10H2,1-3H3,(H,22,23)/t14-/m0/s1
InChIKeyXUUDVKITXBHDBR-AWEZNQCLSA-N
MW387.87 g/mol
LogP3.28
Rot. Bonds4

About methyl (6S)-1-chloro-3-[(3,5-dimethylphenyl)methylamino]-4-oxospiro[6,7-dihydropyrrolo[1,2-a]pyrazine-8,1'-cyclopropane]-6-carboxylate

methyl (6S)-1-chloro-3-[(3,5-dimethylphenyl)methylamino]-4-oxospiro[6,7-dihydropyrrolo[1,2-a]pyrazine-8,1'-cyclopropane]-6-carboxylate (PubChem CID 177114829) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is methyl (6S)-1-chloro-3-[(3,5-dimethylphenyl)methylamino]-4-oxospiro[6,7-dihydropyrrolo[1,2-a]pyrazine-8,1'-cyclopropane]-6-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-1-chloro-3-[(3,5-dimethylphenyl)methylamino]-4-oxospiro[6,7-dihydropyrrolo[1,2-a]pyrazine-8,1'-cyclopropane]-6-carboxylate
PubChem CID177114829
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Namemethyl (6S)-1-chloro-3-[(3,5-dimethylphenyl)methylamino]-4-oxospiro[6,7-dihydropyrrolo[1,2-a]pyrazine-8,1'-cyclopropane]-6-carboxylate
SMILESCOC(=O)[C@@H]1CC2(CC2)c2c(Cl)nc(NCc3cc(C)cc(C)c3)c(=O)n21
InChIInChI=1S/C20H22ClN3O3/c1-11-6-12(2)8-13(7-11)10-22-17-18(25)24-14(19(26)27-3)9-20(4-5-20)15(24)16(21)23-17/h6-8,14H,4-5,9-10H2,1-3H3,(H,22,23)/t14-/m0/s1
InChIKeyXUUDVKITXBHDBR-AWEZNQCLSA-N
XLogP3.28
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (6S)-1-chloro-3-[(3,5-dimethylphenyl)methylamino]-4-oxospiro[6,7-dihydropyrrolo[1,2-a]pyrazine-8,1'-cyclopropane]-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (6S)-1-chloro-3-[(3,5-dimethylphenyl)methylamino]-4-oxospiro[6,7-dihydropyrrolo[1,2-a]pyrazine-8,1'-cyclopropane]-6-carboxylate?
The IUPAC name of methyl (6S)-1-chloro-3-[(3,5-dimethylphenyl)methylamino]-4-oxospiro[6,7-dihydropyrrolo[1,2-a]pyrazine-8,1'-cyclopropane]-6-carboxylate (CID 177114829) is methyl (6S)-1-chloro-3-[(3,5-dimethylphenyl)methylamino]-4-oxospiro[6,7-dihydropyrrolo[1,2-a]pyrazine-8,1'-cyclopropane]-6-carboxylate.
What is the SMILES notation for methyl (6S)-1-chloro-3-[(3,5-dimethylphenyl)methylamino]-4-oxospiro[6,7-dihydropyrrolo[1,2-a]pyrazine-8,1'-cyclopropane]-6-carboxylate?
The canonical SMILES for methyl (6S)-1-chloro-3-[(3,5-dimethylphenyl)methylamino]-4-oxospiro[6,7-dihydropyrrolo[1,2-a]pyrazine-8,1'-cyclopropane]-6-carboxylate is COC(=O)[C@@H]1CC2(CC2)c2c(Cl)nc(NCc3cc(C)cc(C)c3)c(=O)n21.
What is the InChIKey of methyl (6S)-1-chloro-3-[(3,5-dimethylphenyl)methylamino]-4-oxospiro[6,7-dihydropyrrolo[1,2-a]pyrazine-8,1'-cyclopropane]-6-carboxylate?
The InChIKey is XUUDVKITXBHDBR-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-11-6-12(2)8-13(7-11)10-22-17-18(25)24-14(19(26)27-3)9-20(4-5-20)15(24)16(21)23-17/h6-8,14H,4-5,9-10H2,1-3H3,(H,22,23)/t14-/m0/s1.
What are the key properties of methyl (6S)-1-chloro-3-[(3,5-dimethylphenyl)methylamino]-4-oxospiro[6,7-dihydropyrrolo[1,2-a]pyrazine-8,1'-cyclopropane]-6-carboxylate?
methyl (6S)-1-chloro-3-[(3,5-dimethylphenyl)methylamino]-4-oxospiro[6,7-dihydropyrrolo[1,2-a]pyrazine-8,1'-cyclopropane]-6-carboxylate has a molecular weight of 387.87 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-1-chloro-3-[(3,5-dimethylphenyl)methylamino]-4-oxospiro[6,7-dihydropyrrolo[1,2-a]pyrazine-8,1'-cyclopropane]-6-carboxylate is sourced from PubChem (CID 177114829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).