(6S,8R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid

C13H16FN3O5 — CID 178138655

IUPAC(6S,8R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1cnc2n(c1=O)[C@H](C(=O)O)C[C@H]2F
InChIInChI=1S/C13H16FN3O5/c1-13(2,3)22-12(21)16-7-5-15-9-6(14)4-8(11(19)20)17(9)10(7)18/h5-6,8H,4H2,1-3H3,(H,16,21)(H,19,20)/t6-,8+/m1/s1
InChIKeyKZLIFJZYRTXPCE-SVRRBLITSA-N
MW313.29 g/mol
LogP1.63
Rot. Bonds2

About (6S,8R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid

(6S,8R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid (PubChem CID 178138655) has the molecular formula C13H16FN3O5 and a molecular weight of 313.29 g/mol. Its IUPAC name is (6S,8R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name(6S,8R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
PubChem CID178138655
Molecular FormulaC13H16FN3O5
Molecular Weight313.29 g/mol
Exact Mass313.11
IUPAC Name(6S,8R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1cnc2n(c1=O)[C@H](C(=O)O)C[C@H]2F
InChIInChI=1S/C13H16FN3O5/c1-13(2,3)22-12(21)16-7-5-15-9-6(14)4-8(11(19)20)17(9)10(7)18/h5-6,8H,4H2,1-3H3,(H,16,21)(H,19,20)/t6-,8+/m1/s1
InChIKeyKZLIFJZYRTXPCE-SVRRBLITSA-N
XLogP1.63
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6S,8R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[5-(1-cyclopropylethoxy)-2-fluoro-4-pyridinyl]carbamate
CID 170730393
methyl (3R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
CID 11988742
tert-butyl N-[3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)isoquinolin-8-yl]carbamate
CID 135343211
tert-butyl N-[6-chloro-4-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]carbamate
CID 118072382
tert-butyl N-(5-fluoro-4,6-dimethyl-3-pyridinyl)carbamate;ethane
CID 156715468
tert-butyl N-[4-methoxy-6-(methylcarbamoyl)-3-pyridinyl]carbamate
CID 178125649
tert-butyl N-[5-fluoro-2-[(3R)-3-methylmorpholin-4-yl]-4-pyridinyl]carbamate
CID 162439842
tert-butyl N-[6-chloro-4-(hydroxymethyl)-3-pyridinyl]carbamate
CID 131744150
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]carbamate
CID 11012344
tert-butyl N-(6-chloro-4-formyl-3-pyridinyl)carbamate
CID 58524401
CID 89120768
CID 89120768
1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carboxylic acid
CID 83387273

Frequently Asked Questions

What is the IUPAC name of (6S,8R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid?
The IUPAC name of (6S,8R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid (CID 178138655) is (6S,8R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid.
What is the SMILES notation for (6S,8R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid?
The canonical SMILES for (6S,8R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid is CC(C)(C)OC(=O)Nc1cnc2n(c1=O)[C@H](C(=O)O)C[C@H]2F.
What is the InChIKey of (6S,8R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid?
The InChIKey is KZLIFJZYRTXPCE-SVRRBLITSA-N. The full InChI is InChI=1S/C13H16FN3O5/c1-13(2,3)22-12(21)16-7-5-15-9-6(14)4-8(11(19)20)17(9)10(7)18/h5-6,8H,4H2,1-3H3,(H,16,21)(H,19,20)/t6-,8+/m1/s1.
What are the key properties of (6S,8R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid?
(6S,8R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid has a molecular weight of 313.29 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 178138655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).