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

C10H14N2O4 — CID 101120496

IUPACmethyl (3S)-3-(hydroxymethyl)-1-oxo-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCOC(=O)C1=C2CCCN2C(=O)N[C@@H]1CO
InChIInChI=1S/C10H14N2O4/c1-16-9(14)8-6(5-13)11-10(15)12-4-2-3-7(8)12/h6,13H,2-5H2,1H3,(H,11,15)/t6-/m1/s1
InChIKeyHWGLPWXCOQODSY-ZCFIWIBFSA-N
MW226.23 g/mol
LogP-0.41
Rot. Bonds2

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

methyl (3S)-3-(hydroxymethyl)-1-oxo-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 101120496) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is methyl (3S)-3-(hydroxymethyl)-1-oxo-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-(hydroxymethyl)-1-oxo-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidine-4-carboxylate
PubChem CID101120496
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Namemethyl (3S)-3-(hydroxymethyl)-1-oxo-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCOC(=O)C1=C2CCCN2C(=O)N[C@@H]1CO
InChIInChI=1S/C10H14N2O4/c1-16-9(14)8-6(5-13)11-10(15)12-4-2-3-7(8)12/h6,13H,2-5H2,1H3,(H,11,15)/t6-/m1/s1
InChIKeyHWGLPWXCOQODSY-ZCFIWIBFSA-N
XLogP-0.41
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(hydroxymethyl)-1-oxo-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidine-4-carboxylate?
The IUPAC name of methyl (3S)-3-(hydroxymethyl)-1-oxo-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 101120496) is methyl (3S)-3-(hydroxymethyl)-1-oxo-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl (3S)-3-(hydroxymethyl)-1-oxo-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidine-4-carboxylate?
The canonical SMILES for methyl (3S)-3-(hydroxymethyl)-1-oxo-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidine-4-carboxylate is COC(=O)C1=C2CCCN2C(=O)N[C@@H]1CO.
What is the InChIKey of methyl (3S)-3-(hydroxymethyl)-1-oxo-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidine-4-carboxylate?
The InChIKey is HWGLPWXCOQODSY-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-16-9(14)8-6(5-13)11-10(15)12-4-2-3-7(8)12/h6,13H,2-5H2,1H3,(H,11,15)/t6-/m1/s1.
What are the key properties of methyl (3S)-3-(hydroxymethyl)-1-oxo-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidine-4-carboxylate?
methyl (3S)-3-(hydroxymethyl)-1-oxo-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 226.23 g/mol, XLogP of -0.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(hydroxymethyl)-1-oxo-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 101120496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).