(6S)-4-oxo-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid

C8H10N2O3 — CID 126708175

IUPAC(6S)-4-oxo-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
SMILESO=C(O)[C@@H]1CCC2NC=CC(=O)N21
InChIInChI=1S/C8H10N2O3/c11-7-3-4-9-6-2-1-5(8(12)13)10(6)7/h3-6,9H,1-2H2,(H,12,13)/t5-,6?/m0/s1
InChIKeyNAVKFPZVTGUUNR-ZBHICJROSA-N
MW182.18 g/mol
LogP-0.50
Rot. Bonds1

About (6S)-4-oxo-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid

(6S)-4-oxo-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid (PubChem CID 126708175) has the molecular formula C8H10N2O3 and a molecular weight of 182.18 g/mol. Its IUPAC name is (6S)-4-oxo-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-4-oxo-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
PubChem CID126708175
Molecular FormulaC8H10N2O3
Molecular Weight182.18 g/mol
Exact Mass182.07
IUPAC Name(6S)-4-oxo-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
SMILESO=C(O)[C@@H]1CCC2NC=CC(=O)N21
InChIInChI=1S/C8H10N2O3/c11-7-3-4-9-6-2-1-5(8(12)13)10(6)7/h3-6,9H,1-2H2,(H,12,13)/t5-,6?/m0/s1
InChIKeyNAVKFPZVTGUUNR-ZBHICJROSA-N
XLogP-0.50
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-oxo-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid?
The IUPAC name of (6S)-4-oxo-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid (CID 126708175) is (6S)-4-oxo-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid.
What is the SMILES notation for (6S)-4-oxo-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid?
The canonical SMILES for (6S)-4-oxo-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid is O=C(O)[C@@H]1CCC2NC=CC(=O)N21.
What is the InChIKey of (6S)-4-oxo-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid?
The InChIKey is NAVKFPZVTGUUNR-ZBHICJROSA-N. The full InChI is InChI=1S/C8H10N2O3/c11-7-3-4-9-6-2-1-5(8(12)13)10(6)7/h3-6,9H,1-2H2,(H,12,13)/t5-,6?/m0/s1.
What are the key properties of (6S)-4-oxo-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid?
(6S)-4-oxo-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid has a molecular weight of 182.18 g/mol, XLogP of -0.50, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-oxo-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 126708175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).