(3aR,7aR)-2-(2-aminoacetyl)-3a-fluoro-5-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-4-one

C12H20FN3O2 — CID 141315045

IUPAC(3aR,7aR)-2-(2-aminoacetyl)-3a-fluoro-5-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-4-one
SMILESCC(C)N1CC[C@@H]2CN(C(=O)CN)C[C@@]2(F)C1=O
InChIInChI=1S/C12H20FN3O2/c1-8(2)16-4-3-9-6-15(10(17)5-14)7-12(9,13)11(16)18/h8-9H,3-7,14H2,1-2H3/t9-,12+/m1/s1
InChIKeyNGSONAQQZCQFHP-SKDRFNHKSA-N
MW257.31 g/mol
LogP-0.25
Rot. Bonds2

About (3aR,7aR)-2-(2-aminoacetyl)-3a-fluoro-5-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-4-one

(3aR,7aR)-2-(2-aminoacetyl)-3a-fluoro-5-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-4-one (PubChem CID 141315045) has the molecular formula C12H20FN3O2 and a molecular weight of 257.31 g/mol. Its IUPAC name is (3aR,7aR)-2-(2-aminoacetyl)-3a-fluoro-5-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name(3aR,7aR)-2-(2-aminoacetyl)-3a-fluoro-5-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-4-one
PubChem CID141315045
Molecular FormulaC12H20FN3O2
Molecular Weight257.31 g/mol
Exact Mass257.15
IUPAC Name(3aR,7aR)-2-(2-aminoacetyl)-3a-fluoro-5-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-4-one
SMILESCC(C)N1CC[C@@H]2CN(C(=O)CN)C[C@@]2(F)C1=O
InChIInChI=1S/C12H20FN3O2/c1-8(2)16-4-3-9-6-15(10(17)5-14)7-12(9,13)11(16)18/h8-9H,3-7,14H2,1-2H3/t9-,12+/m1/s1
InChIKeyNGSONAQQZCQFHP-SKDRFNHKSA-N
XLogP-0.25
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,7aR)-2-(2-aminoacetyl)-3a-fluoro-5-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-4-one with MolForge

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Related Compounds

Gancidin W
CID 7074739
3-Isobutylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 102892
(3R,8aS)-Hexahydro-3-(2-methylpropyl)pyrrolo(1,2-a)pyrazine-1,4-dione
CID 927565
3-sec-Butyl-pyrrolopiperazine-1,4-dione
CID 6428988
Cyclo(Ile-Pro)
CID 13654640
(3S,8AR)-3-Isobutylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 7074740
Cyclo(D)-Pro-(D)-Leu
CID 927566
Cyclo(L-Pro-L-Ile)
CID 9990707
Cyclo(D)-Pro-(D)-Ile
CID 44566897
(3S,8aR)-3-[(2R)-butan-2-yl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 44566903
(3S,8aS)-3-[(2R)-butan-2-yl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 13654639
(3R,8aS)-3-[(2R)-butan-2-yl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 26316340

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-(2-aminoacetyl)-3a-fluoro-5-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of (3aR,7aR)-2-(2-aminoacetyl)-3a-fluoro-5-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-4-one (CID 141315045) is (3aR,7aR)-2-(2-aminoacetyl)-3a-fluoro-5-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-4-one.
What is the SMILES notation for (3aR,7aR)-2-(2-aminoacetyl)-3a-fluoro-5-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for (3aR,7aR)-2-(2-aminoacetyl)-3a-fluoro-5-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-4-one is CC(C)N1CC[C@@H]2CN(C(=O)CN)C[C@@]2(F)C1=O.
What is the InChIKey of (3aR,7aR)-2-(2-aminoacetyl)-3a-fluoro-5-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-4-one?
The InChIKey is NGSONAQQZCQFHP-SKDRFNHKSA-N. The full InChI is InChI=1S/C12H20FN3O2/c1-8(2)16-4-3-9-6-15(10(17)5-14)7-12(9,13)11(16)18/h8-9H,3-7,14H2,1-2H3/t9-,12+/m1/s1.
What are the key properties of (3aR,7aR)-2-(2-aminoacetyl)-3a-fluoro-5-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-4-one?
(3aR,7aR)-2-(2-aminoacetyl)-3a-fluoro-5-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-4-one has a molecular weight of 257.31 g/mol, XLogP of -0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-(2-aminoacetyl)-3a-fluoro-5-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 141315045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).