(3S,7S)-1-anilino-3,7-dimethyl-3,6,7,7a-tetrahydropyrrolo[1,2-a]imidazole-2,5-dione

C14H17N3O2 — CID 101360385

IUPAC(3S,7S)-1-anilino-3,7-dimethyl-3,6,7,7a-tetrahydropyrrolo[1,2-a]imidazole-2,5-dione
SMILESC[C@H]1CC(=O)N2C1N(Nc1ccccc1)C(=O)[C@@H]2C
InChIInChI=1S/C14H17N3O2/c1-9-8-12(18)16-10(2)14(19)17(13(9)16)15-11-6-4-3-5-7-11/h3-7,9-10,13,15H,8H2,1-2H3/t9-,10-,13?/m0/s1
InChIKeyXPFSBZWQASKVRN-UCBNGSGESA-N
MW259.31 g/mol
LogP1.44
Rot. Bonds2

About (3S,7S)-1-anilino-3,7-dimethyl-3,6,7,7a-tetrahydropyrrolo[1,2-a]imidazole-2,5-dione

(3S,7S)-1-anilino-3,7-dimethyl-3,6,7,7a-tetrahydropyrrolo[1,2-a]imidazole-2,5-dione (PubChem CID 101360385) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is (3S,7S)-1-anilino-3,7-dimethyl-3,6,7,7a-tetrahydropyrrolo[1,2-a]imidazole-2,5-dione.

Molecular Properties

Compound Name(3S,7S)-1-anilino-3,7-dimethyl-3,6,7,7a-tetrahydropyrrolo[1,2-a]imidazole-2,5-dione
PubChem CID101360385
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name(3S,7S)-1-anilino-3,7-dimethyl-3,6,7,7a-tetrahydropyrrolo[1,2-a]imidazole-2,5-dione
SMILESC[C@H]1CC(=O)N2C1N(Nc1ccccc1)C(=O)[C@@H]2C
InChIInChI=1S/C14H17N3O2/c1-9-8-12(18)16-10(2)14(19)17(13(9)16)15-11-6-4-3-5-7-11/h3-7,9-10,13,15H,8H2,1-2H3/t9-,10-,13?/m0/s1
InChIKeyXPFSBZWQASKVRN-UCBNGSGESA-N
XLogP1.44
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,7S)-1-anilino-3,7-dimethyl-3,6,7,7a-tetrahydropyrrolo[1,2-a]imidazole-2,5-dione?
The IUPAC name of (3S,7S)-1-anilino-3,7-dimethyl-3,6,7,7a-tetrahydropyrrolo[1,2-a]imidazole-2,5-dione (CID 101360385) is (3S,7S)-1-anilino-3,7-dimethyl-3,6,7,7a-tetrahydropyrrolo[1,2-a]imidazole-2,5-dione.
What is the SMILES notation for (3S,7S)-1-anilino-3,7-dimethyl-3,6,7,7a-tetrahydropyrrolo[1,2-a]imidazole-2,5-dione?
The canonical SMILES for (3S,7S)-1-anilino-3,7-dimethyl-3,6,7,7a-tetrahydropyrrolo[1,2-a]imidazole-2,5-dione is C[C@H]1CC(=O)N2C1N(Nc1ccccc1)C(=O)[C@@H]2C.
What is the InChIKey of (3S,7S)-1-anilino-3,7-dimethyl-3,6,7,7a-tetrahydropyrrolo[1,2-a]imidazole-2,5-dione?
The InChIKey is XPFSBZWQASKVRN-UCBNGSGESA-N. The full InChI is InChI=1S/C14H17N3O2/c1-9-8-12(18)16-10(2)14(19)17(13(9)16)15-11-6-4-3-5-7-11/h3-7,9-10,13,15H,8H2,1-2H3/t9-,10-,13?/m0/s1.
What are the key properties of (3S,7S)-1-anilino-3,7-dimethyl-3,6,7,7a-tetrahydropyrrolo[1,2-a]imidazole-2,5-dione?
(3S,7S)-1-anilino-3,7-dimethyl-3,6,7,7a-tetrahydropyrrolo[1,2-a]imidazole-2,5-dione has a molecular weight of 259.31 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S)-1-anilino-3,7-dimethyl-3,6,7,7a-tetrahydropyrrolo[1,2-a]imidazole-2,5-dione is sourced from PubChem (CID 101360385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).