benzyl (4aS,7S)-7-(2-hydroxyethyl)-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-4-carboxylate

C18H22N2O4 — CID 90708006

IUPACbenzyl (4aS,7S)-7-(2-hydroxyethyl)-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCC1=NC(=O)N2[C@H](CCO)CC[C@H]2C1C(=O)OCc1ccccc1
InChIInChI=1S/C18H22N2O4/c1-12-16(17(22)24-11-13-5-3-2-4-6-13)15-8-7-14(9-10-21)20(15)18(23)19-12/h2-6,14-16,21H,7-11H2,1H3/t14-,15-,16?/m0/s1
InChIKeyPNDOFZTXZSSMQY-KSCSMHSMSA-N
MW330.38 g/mol
LogP2.16
Rot. Bonds5

About benzyl (4aS,7S)-7-(2-hydroxyethyl)-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-4-carboxylate

benzyl (4aS,7S)-7-(2-hydroxyethyl)-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 90708006) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is benzyl (4aS,7S)-7-(2-hydroxyethyl)-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namebenzyl (4aS,7S)-7-(2-hydroxyethyl)-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-4-carboxylate
PubChem CID90708006
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Namebenzyl (4aS,7S)-7-(2-hydroxyethyl)-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCC1=NC(=O)N2[C@H](CCO)CC[C@H]2C1C(=O)OCc1ccccc1
InChIInChI=1S/C18H22N2O4/c1-12-16(17(22)24-11-13-5-3-2-4-6-13)15-8-7-14(9-10-21)20(15)18(23)19-12/h2-6,14-16,21H,7-11H2,1H3/t14-,15-,16?/m0/s1
InChIKeyPNDOFZTXZSSMQY-KSCSMHSMSA-N
XLogP2.16
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl (4aS,7S)-7-(2-hydroxyethyl)-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-4-carboxylate with MolForge

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Related Compounds

benzyl (5R)-5-(2-hydroxyethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 131865074
benzyl (2R,5S)-2-(2-acetyloxyethyl)-5-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 73294392
benzyl 3-methyl-2H-azirine-2-carboxylate
CID 121219236
benzyl (1S,2S,3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 11054920
(4-phenylphenyl)methyl 6-(hydroxymethyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91191435
trans-benzyl (1S,2S)-2-(2,5-dioxopyrrol-1-yl)cyclopentane-1-carboxylate
CID 66881534
dibenzyl thiolane-2,5-dicarboxylate
CID 14993194
benzyl 6-benzyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70516157
benzyl spiro[2.5]octane-6-carboxylate
CID 66817825
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
benzyl 2,5-dioxocyclopentane-1-carboxylate
CID 59459130
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861

Frequently Asked Questions

What is the IUPAC name of benzyl (4aS,7S)-7-(2-hydroxyethyl)-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-4-carboxylate?
The IUPAC name of benzyl (4aS,7S)-7-(2-hydroxyethyl)-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 90708006) is benzyl (4aS,7S)-7-(2-hydroxyethyl)-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-4-carboxylate.
What is the SMILES notation for benzyl (4aS,7S)-7-(2-hydroxyethyl)-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-4-carboxylate?
The canonical SMILES for benzyl (4aS,7S)-7-(2-hydroxyethyl)-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-4-carboxylate is CC1=NC(=O)N2[C@H](CCO)CC[C@H]2C1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4aS,7S)-7-(2-hydroxyethyl)-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-4-carboxylate?
The InChIKey is PNDOFZTXZSSMQY-KSCSMHSMSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-12-16(17(22)24-11-13-5-3-2-4-6-13)15-8-7-14(9-10-21)20(15)18(23)19-12/h2-6,14-16,21H,7-11H2,1H3/t14-,15-,16?/m0/s1.
What are the key properties of benzyl (4aS,7S)-7-(2-hydroxyethyl)-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-4-carboxylate?
benzyl (4aS,7S)-7-(2-hydroxyethyl)-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 330.38 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4aS,7S)-7-(2-hydroxyethyl)-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 90708006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).