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

C18H18ClN3O3 — CID 177114758

IUPACmethyl (6S)-3-(benzylamino)-1-chloro-4-oxospiro[6,7-dihydropyrrolo[1,2-a]pyrazine-8,1'-cyclopropane]-6-carboxylate
SMILESCOC(=O)[C@@H]1CC2(CC2)c2c(Cl)nc(NCc3ccccc3)c(=O)n21
InChIInChI=1S/C18H18ClN3O3/c1-25-17(24)12-9-18(7-8-18)13-14(19)21-15(16(23)22(12)13)20-10-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,20,21)/t12-/m0/s1
InChIKeyDBRWAJACXVHXPK-LBPRGKRZSA-N
MW359.81 g/mol
LogP2.66
Rot. Bonds4

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

methyl (6S)-3-(benzylamino)-1-chloro-4-oxospiro[6,7-dihydropyrrolo[1,2-a]pyrazine-8,1'-cyclopropane]-6-carboxylate (PubChem CID 177114758) has the molecular formula C18H18ClN3O3 and a molecular weight of 359.81 g/mol. Its IUPAC name is methyl (6S)-3-(benzylamino)-1-chloro-4-oxospiro[6,7-dihydropyrrolo[1,2-a]pyrazine-8,1'-cyclopropane]-6-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-3-(benzylamino)-1-chloro-4-oxospiro[6,7-dihydropyrrolo[1,2-a]pyrazine-8,1'-cyclopropane]-6-carboxylate
PubChem CID177114758
Molecular FormulaC18H18ClN3O3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC Namemethyl (6S)-3-(benzylamino)-1-chloro-4-oxospiro[6,7-dihydropyrrolo[1,2-a]pyrazine-8,1'-cyclopropane]-6-carboxylate
SMILESCOC(=O)[C@@H]1CC2(CC2)c2c(Cl)nc(NCc3ccccc3)c(=O)n21
InChIInChI=1S/C18H18ClN3O3/c1-25-17(24)12-9-18(7-8-18)13-14(19)21-15(16(23)22(12)13)20-10-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,20,21)/t12-/m0/s1
InChIKeyDBRWAJACXVHXPK-LBPRGKRZSA-N
XLogP2.66
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-3-(1-methoxypropan-2-ylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide
CID 11754032
tert-butyl 2-[[(6S)-6-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazin-3-yl]amino]acetate
CID 71568137
ethyl (6S,8R)-1-chloro-4-oxo-8-(3-phenylpropyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate
CID 140469434
benzyl (6S)-1-chloro-3-[[(1R)-1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate
CID 176291153
(6S)-1-chloro-3-[(3-fluoro-5-methylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid
CID 176291205
(6S)-3-[[(1R)-1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid
CID 176291257
(6S)-1-cyclopropyl-3-[(3-fluoro-5-methylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid
CID 176291312
benzyl 1-chloro-3-[[1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate
CID 176974105
butyl (6R)-1-chloro-3-[(3-fluoro-5-methylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate
CID 177114693
butyl (6S)-1-chloro-3-[(3-fluoro-5-methylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate
CID 177114781
butyl (6S)-1-chloro-3-[(2,3-difluoro-5-methylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate
CID 177114902
Methyl 2-[(4-benzyl-6-chloro-3-oxopyrazin-2-yl)amino]-3-phenylpropanoate
CID 16752125

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-3-(benzylamino)-1-chloro-4-oxospiro[6,7-dihydropyrrolo[1,2-a]pyrazine-8,1'-cyclopropane]-6-carboxylate?
The IUPAC name of methyl (6S)-3-(benzylamino)-1-chloro-4-oxospiro[6,7-dihydropyrrolo[1,2-a]pyrazine-8,1'-cyclopropane]-6-carboxylate (CID 177114758) is methyl (6S)-3-(benzylamino)-1-chloro-4-oxospiro[6,7-dihydropyrrolo[1,2-a]pyrazine-8,1'-cyclopropane]-6-carboxylate.
What is the SMILES notation for methyl (6S)-3-(benzylamino)-1-chloro-4-oxospiro[6,7-dihydropyrrolo[1,2-a]pyrazine-8,1'-cyclopropane]-6-carboxylate?
The canonical SMILES for methyl (6S)-3-(benzylamino)-1-chloro-4-oxospiro[6,7-dihydropyrrolo[1,2-a]pyrazine-8,1'-cyclopropane]-6-carboxylate is COC(=O)[C@@H]1CC2(CC2)c2c(Cl)nc(NCc3ccccc3)c(=O)n21.
What is the InChIKey of methyl (6S)-3-(benzylamino)-1-chloro-4-oxospiro[6,7-dihydropyrrolo[1,2-a]pyrazine-8,1'-cyclopropane]-6-carboxylate?
The InChIKey is DBRWAJACXVHXPK-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18ClN3O3/c1-25-17(24)12-9-18(7-8-18)13-14(19)21-15(16(23)22(12)13)20-10-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,20,21)/t12-/m0/s1.
What are the key properties of methyl (6S)-3-(benzylamino)-1-chloro-4-oxospiro[6,7-dihydropyrrolo[1,2-a]pyrazine-8,1'-cyclopropane]-6-carboxylate?
methyl (6S)-3-(benzylamino)-1-chloro-4-oxospiro[6,7-dihydropyrrolo[1,2-a]pyrazine-8,1'-cyclopropane]-6-carboxylate has a molecular weight of 359.81 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-3-(benzylamino)-1-chloro-4-oxospiro[6,7-dihydropyrrolo[1,2-a]pyrazine-8,1'-cyclopropane]-6-carboxylate is sourced from PubChem (CID 177114758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).