2-methylpropyl (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate

C12H16N2O3 — CID 175512510

IUPAC2-methylpropyl (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
SMILESCC(C)COC(=O)[C@@H]1CCc2nccc(=O)n21
InChIInChI=1S/C12H16N2O3/c1-8(2)7-17-12(16)9-3-4-10-13-6-5-11(15)14(9)10/h5-6,8-9H,3-4,7H2,1-2H3/t9-/m0/s1
InChIKeyBOHKSPXLFBTETH-VIFPVBQESA-N
MW236.27 g/mol
LogP0.93
Rot. Bonds3

About 2-methylpropyl (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate

2-methylpropyl (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate (PubChem CID 175512510) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-methylpropyl (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
PubChem CID175512510
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name2-methylpropyl (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
SMILESCC(C)COC(=O)[C@@H]1CCc2nccc(=O)n21
InChIInChI=1S/C12H16N2O3/c1-8(2)7-17-12(16)9-3-4-10-13-6-5-11(15)14(9)10/h5-6,8-9H,3-4,7H2,1-2H3/t9-/m0/s1
InChIKeyBOHKSPXLFBTETH-VIFPVBQESA-N
XLogP0.93
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
The IUPAC name of 2-methylpropyl (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate (CID 175512510) is 2-methylpropyl (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-methylpropyl (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for 2-methylpropyl (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate is CC(C)COC(=O)[C@@H]1CCc2nccc(=O)n21.
What is the InChIKey of 2-methylpropyl (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
The InChIKey is BOHKSPXLFBTETH-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16N2O3/c1-8(2)7-17-12(16)9-3-4-10-13-6-5-11(15)14(9)10/h5-6,8-9H,3-4,7H2,1-2H3/t9-/m0/s1.
What are the key properties of 2-methylpropyl (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
2-methylpropyl (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 175512510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).