(6S,7aR)-6-fluoro-2-propan-2-yl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C9H13FN2O2 — CID 146201013

IUPAC(6S,7aR)-6-fluoro-2-propan-2-yl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESCC(C)N1C(=O)[C@H]2C[C@H](F)CN2C1=O
InChIInChI=1S/C9H13FN2O2/c1-5(2)12-8(13)7-3-6(10)4-11(7)9(12)14/h5-7H,3-4H2,1-2H3/t6-,7+/m0/s1
InChIKeyIVRFYWYWAYGLKX-NKWVEPMBSA-N
MW200.21 g/mol
LogP0.77
Rot. Bonds1

About (6S,7aR)-6-fluoro-2-propan-2-yl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

(6S,7aR)-6-fluoro-2-propan-2-yl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 146201013) has the molecular formula C9H13FN2O2 and a molecular weight of 200.21 g/mol. Its IUPAC name is (6S,7aR)-6-fluoro-2-propan-2-yl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name(6S,7aR)-6-fluoro-2-propan-2-yl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID146201013
Molecular FormulaC9H13FN2O2
Molecular Weight200.21 g/mol
Exact Mass200.10
IUPAC Name(6S,7aR)-6-fluoro-2-propan-2-yl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESCC(C)N1C(=O)[C@H]2C[C@H](F)CN2C1=O
InChIInChI=1S/C9H13FN2O2/c1-5(2)12-8(13)7-3-6(10)4-11(7)9(12)14/h5-7H,3-4H2,1-2H3/t6-,7+/m0/s1
InChIKeyIVRFYWYWAYGLKX-NKWVEPMBSA-N
XLogP0.77
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.21
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S,7aR)-6-fluoro-2-propan-2-yl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of (6S,7aR)-6-fluoro-2-propan-2-yl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 146201013) is (6S,7aR)-6-fluoro-2-propan-2-yl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for (6S,7aR)-6-fluoro-2-propan-2-yl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for (6S,7aR)-6-fluoro-2-propan-2-yl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is CC(C)N1C(=O)[C@H]2C[C@H](F)CN2C1=O.
What is the InChIKey of (6S,7aR)-6-fluoro-2-propan-2-yl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is IVRFYWYWAYGLKX-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H13FN2O2/c1-5(2)12-8(13)7-3-6(10)4-11(7)9(12)14/h5-7H,3-4H2,1-2H3/t6-,7+/m0/s1.
What are the key properties of (6S,7aR)-6-fluoro-2-propan-2-yl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
(6S,7aR)-6-fluoro-2-propan-2-yl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 200.21 g/mol, XLogP of 0.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7aR)-6-fluoro-2-propan-2-yl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 146201013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).