(3S,7R)-3-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]-7-methyloxocan-2-one

C11H19N3O2 — CID 163013533

IUPAC(3S,7R)-3-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]-7-methyloxocan-2-one
SMILESC[C@@H]1CCC[C@@H]([C@H]2CN=C(N)N2)C(=O)OC1
InChIInChI=1S/C11H19N3O2/c1-7-3-2-4-8(10(15)16-6-7)9-5-13-11(12)14-9/h7-9H,2-6H2,1H3,(H3,12,13,14)/t7-,8+,9-/m1/s1
InChIKeyPWFSJBZBOYKOQL-HRDYMLBCSA-N
MW225.29 g/mol
LogP0.25
Rot. Bonds1

About (3S,7R)-3-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]-7-methyloxocan-2-one

(3S,7R)-3-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]-7-methyloxocan-2-one (PubChem CID 163013533) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is (3S,7R)-3-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]-7-methyloxocan-2-one.

Molecular Properties

Compound Name(3S,7R)-3-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]-7-methyloxocan-2-one
PubChem CID163013533
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Name(3S,7R)-3-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]-7-methyloxocan-2-one
SMILESC[C@@H]1CCC[C@@H]([C@H]2CN=C(N)N2)C(=O)OC1
InChIInChI=1S/C11H19N3O2/c1-7-3-2-4-8(10(15)16-6-7)9-5-13-11(12)14-9/h7-9H,2-6H2,1H3,(H3,12,13,14)/t7-,8+,9-/m1/s1
InChIKeyPWFSJBZBOYKOQL-HRDYMLBCSA-N
XLogP0.25
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,7R)-3-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]-7-methyloxocan-2-one with MolForge

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Related Compounds

trans-(7R,15R)-3-(2-amino-4,5-dihydro-1H-imidazol-4-yl)-11-[(4R)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-7,15-dimethyl-1,9-dioxacyclohexadecane-2,10-dione;hydrate
CID 135877426
(6S)-6-methyloxepan-2-one
CID 14866717
5-(oxolan-2-yl)-4,5-dihydro-1H-imidazol-2-amine
CID 82836700
3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;ethane
CID 91262896
(23Z)-32-methyl-1-oxacyclotritriacont-23-en-2-one
CID 171118973
35-methyl-1-oxacyclohexatriacont-28-en-2-one
CID 154573541
(25Z)-32-methyl-1-oxacyclotritriacont-25-en-2-one
CID 171118974
carbonic acid;5-methyl-4,5-dihydro-1H-imidazol-2-amine
CID 159919464
(3R,5R)-3,5-dimethyloxan-2-one
CID 12759371
(5S)-5-ethyl-3,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]furan-1-one
CID 143875920
3,4-dimethyloxolan-2-one
CID 15090448
(1R,8R,13S,20R)-3,6,15,18-tetraoxatricyclo[18.4.0.08,13]tetracosane-2,7,14,19-tetrone
CID 7052269

Frequently Asked Questions

What is the IUPAC name of (3S,7R)-3-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]-7-methyloxocan-2-one?
The IUPAC name of (3S,7R)-3-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]-7-methyloxocan-2-one (CID 163013533) is (3S,7R)-3-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]-7-methyloxocan-2-one.
What is the SMILES notation for (3S,7R)-3-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]-7-methyloxocan-2-one?
The canonical SMILES for (3S,7R)-3-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]-7-methyloxocan-2-one is C[C@@H]1CCC[C@@H]([C@H]2CN=C(N)N2)C(=O)OC1.
What is the InChIKey of (3S,7R)-3-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]-7-methyloxocan-2-one?
The InChIKey is PWFSJBZBOYKOQL-HRDYMLBCSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-7-3-2-4-8(10(15)16-6-7)9-5-13-11(12)14-9/h7-9H,2-6H2,1H3,(H3,12,13,14)/t7-,8+,9-/m1/s1.
What are the key properties of (3S,7R)-3-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]-7-methyloxocan-2-one?
(3S,7R)-3-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]-7-methyloxocan-2-one has a molecular weight of 225.29 g/mol, XLogP of 0.25, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R)-3-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]-7-methyloxocan-2-one is sourced from PubChem (CID 163013533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).