(4aR,7aR)-3,3-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyrazin-2-one

C9H16N2O — CID 118258290

IUPAC(4aR,7aR)-3,3-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyrazin-2-one
SMILESCC1(C)N[C@@H]2CCC[C@H]2NC1=O
InChIInChI=1S/C9H16N2O/c1-9(2)8(12)10-6-4-3-5-7(6)11-9/h6-7,11H,3-5H2,1-2H3,(H,10,12)/t6-,7-/m1/s1
InChIKeySATOKKZSTJTMBB-RNFRBKRXSA-N
MW168.24 g/mol
LogP0.41
Rot. Bonds

About (4aR,7aR)-3,3-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyrazin-2-one

(4aR,7aR)-3,3-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyrazin-2-one (PubChem CID 118258290) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is (4aR,7aR)-3,3-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyrazin-2-one.

Molecular Properties

Compound Name(4aR,7aR)-3,3-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyrazin-2-one
PubChem CID118258290
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name(4aR,7aR)-3,3-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyrazin-2-one
SMILESCC1(C)N[C@@H]2CCC[C@H]2NC1=O
InChIInChI=1S/C9H16N2O/c1-9(2)8(12)10-6-4-3-5-7(6)11-9/h6-7,11H,3-5H2,1-2H3,(H,10,12)/t6-,7-/m1/s1
InChIKeySATOKKZSTJTMBB-RNFRBKRXSA-N
XLogP0.41
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-3,3-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyrazin-2-one?
The IUPAC name of (4aR,7aR)-3,3-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyrazin-2-one (CID 118258290) is (4aR,7aR)-3,3-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyrazin-2-one.
What is the SMILES notation for (4aR,7aR)-3,3-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyrazin-2-one?
The canonical SMILES for (4aR,7aR)-3,3-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyrazin-2-one is CC1(C)N[C@@H]2CCC[C@H]2NC1=O.
What is the InChIKey of (4aR,7aR)-3,3-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyrazin-2-one?
The InChIKey is SATOKKZSTJTMBB-RNFRBKRXSA-N. The full InChI is InChI=1S/C9H16N2O/c1-9(2)8(12)10-6-4-3-5-7(6)11-9/h6-7,11H,3-5H2,1-2H3,(H,10,12)/t6-,7-/m1/s1.
What are the key properties of (4aR,7aR)-3,3-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyrazin-2-one?
(4aR,7aR)-3,3-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyrazin-2-one has a molecular weight of 168.24 g/mol, XLogP of 0.41, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-3,3-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyrazin-2-one is sourced from PubChem (CID 118258290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).