methyl (6S)-8-acetyloxy-3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate;hydrochloride

C11H14ClN3O5 — CID 178138064

IUPACmethyl (6S)-8-acetyloxy-3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1CC(OC(C)=O)c2ncc(N)c(=O)n21.Cl
InChIInChI=1S/C11H13N3O5.ClH/c1-5(15)19-8-3-7(11(17)18-2)14-9(8)13-4-6(12)10(14)16;/h4,7-8H,3,12H2,1-2H3;1H/t7-,8?;/m0./s1
InChIKeyLNWMKKIOFSSQBB-JPPWUZRISA-N
MW303.70 g/mol
LogP-0.03
Rot. Bonds2

About methyl (6S)-8-acetyloxy-3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate;hydrochloride

methyl (6S)-8-acetyloxy-3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate;hydrochloride (PubChem CID 178138064) has the molecular formula C11H14ClN3O5 and a molecular weight of 303.70 g/mol. Its IUPAC name is methyl (6S)-8-acetyloxy-3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (6S)-8-acetyloxy-3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate;hydrochloride
PubChem CID178138064
Molecular FormulaC11H14ClN3O5
Molecular Weight303.70 g/mol
Exact Mass303.06
IUPAC Namemethyl (6S)-8-acetyloxy-3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1CC(OC(C)=O)c2ncc(N)c(=O)n21.Cl
InChIInChI=1S/C11H13N3O5.ClH/c1-5(15)19-8-3-7(11(17)18-2)14-9(8)13-4-6(12)10(14)16;/h4,7-8H,3,12H2,1-2H3;1H/t7-,8?;/m0./s1
InChIKeyLNWMKKIOFSSQBB-JPPWUZRISA-N
XLogP-0.03
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.70
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (6S)-8-acetyloxy-3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (6S)-3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 171655014
tert-Butyl (6S,8R)-3-amino-8-methyl-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 177848421
methyl 3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178137597
(6S)-8-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
CID 178137599
(6S,8R)-3-amino-8-methoxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
CID 178137608
methyl (6S,8R)-3-bromo-8-methoxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178137768
methyl (6S)-3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178137780
methyl (6S,8R)-8-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178137880
methyl (6S,8R)-3-amino-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178137934
methyl 3-amino-8-methoxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178138131
3-amino-8-methoxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
CID 178138174
methyl (6S)-8-acetyloxy-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178138213

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-8-acetyloxy-3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate;hydrochloride?
The IUPAC name of methyl (6S)-8-acetyloxy-3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate;hydrochloride (CID 178138064) is methyl (6S)-8-acetyloxy-3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate;hydrochloride.
What is the SMILES notation for methyl (6S)-8-acetyloxy-3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate;hydrochloride?
The canonical SMILES for methyl (6S)-8-acetyloxy-3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate;hydrochloride is COC(=O)[C@@H]1CC(OC(C)=O)c2ncc(N)c(=O)n21.Cl.
What is the InChIKey of methyl (6S)-8-acetyloxy-3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate;hydrochloride?
The InChIKey is LNWMKKIOFSSQBB-JPPWUZRISA-N. The full InChI is InChI=1S/C11H13N3O5.ClH/c1-5(15)19-8-3-7(11(17)18-2)14-9(8)13-4-6(12)10(14)16;/h4,7-8H,3,12H2,1-2H3;1H/t7-,8?;/m0./s1.
What are the key properties of methyl (6S)-8-acetyloxy-3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate;hydrochloride?
methyl (6S)-8-acetyloxy-3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate;hydrochloride has a molecular weight of 303.70 g/mol, XLogP of -0.03, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-8-acetyloxy-3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate;hydrochloride is sourced from PubChem (CID 178138064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).