(3R,7aS)-3-methyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-1-one

C7H12N2O — CID 14333308

IUPAC(3R,7aS)-3-methyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-1-one
SMILESC[C@@H]1NC(=O)[C@@H]2CCCN12
InChIInChI=1S/C7H12N2O/c1-5-8-7(10)6-3-2-4-9(5)6/h5-6H,2-4H2,1H3,(H,8,10)/t5-,6+/m1/s1
InChIKeyNSZCSMXBLPPGNT-RITPCOANSA-N
MW140.19 g/mol
LogP-0.07
Rot. Bonds

About (3R,7aS)-3-methyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-1-one

(3R,7aS)-3-methyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-1-one (PubChem CID 14333308) has the molecular formula C7H12N2O and a molecular weight of 140.19 g/mol. Its IUPAC name is (3R,7aS)-3-methyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-1-one.

Molecular Properties

Compound Name(3R,7aS)-3-methyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-1-one
PubChem CID14333308
Molecular FormulaC7H12N2O
Molecular Weight140.19 g/mol
Exact Mass140.09
IUPAC Name(3R,7aS)-3-methyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-1-one
SMILESC[C@@H]1NC(=O)[C@@H]2CCCN12
InChIInChI=1S/C7H12N2O/c1-5-8-7(10)6-3-2-4-9(5)6/h5-6H,2-4H2,1H3,(H,8,10)/t5-,6+/m1/s1
InChIKeyNSZCSMXBLPPGNT-RITPCOANSA-N
XLogP-0.07
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-3-methyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-1-one?
The IUPAC name of (3R,7aS)-3-methyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-1-one (CID 14333308) is (3R,7aS)-3-methyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-1-one.
What is the SMILES notation for (3R,7aS)-3-methyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-1-one?
The canonical SMILES for (3R,7aS)-3-methyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-1-one is C[C@@H]1NC(=O)[C@@H]2CCCN12.
What is the InChIKey of (3R,7aS)-3-methyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-1-one?
The InChIKey is NSZCSMXBLPPGNT-RITPCOANSA-N. The full InChI is InChI=1S/C7H12N2O/c1-5-8-7(10)6-3-2-4-9(5)6/h5-6H,2-4H2,1H3,(H,8,10)/t5-,6+/m1/s1.
What are the key properties of (3R,7aS)-3-methyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-1-one?
(3R,7aS)-3-methyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-1-one has a molecular weight of 140.19 g/mol, XLogP of -0.07, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-3-methyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-1-one is sourced from PubChem (CID 14333308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).