(3R,9aR)-3,6,7-trimethyl-2,3,9,9a-tetrahydro-1H-pyrrolo[1,2-a]azepine-5,8-dione

C12H17NO2 — CID 10560262

IUPAC(3R,9aR)-3,6,7-trimethyl-2,3,9,9a-tetrahydro-1H-pyrrolo[1,2-a]azepine-5,8-dione
SMILESCC1=C(C)C(=O)N2[C@H](CC[C@H]2C)CC1=O
InChIInChI=1S/C12H17NO2/c1-7-4-5-10-6-11(14)8(2)9(3)12(15)13(7)10/h7,10H,4-6H2,1-3H3/t7-,10-/m1/s1
InChIKeyBBTQLNZMTJYVNP-GMSGAONNSA-N
MW207.27 g/mol
LogP1.68
Rot. Bonds

About (3R,9aR)-3,6,7-trimethyl-2,3,9,9a-tetrahydro-1H-pyrrolo[1,2-a]azepine-5,8-dione

(3R,9aR)-3,6,7-trimethyl-2,3,9,9a-tetrahydro-1H-pyrrolo[1,2-a]azepine-5,8-dione (PubChem CID 10560262) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is (3R,9aR)-3,6,7-trimethyl-2,3,9,9a-tetrahydro-1H-pyrrolo[1,2-a]azepine-5,8-dione.

Molecular Properties

Compound Name(3R,9aR)-3,6,7-trimethyl-2,3,9,9a-tetrahydro-1H-pyrrolo[1,2-a]azepine-5,8-dione
PubChem CID10560262
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name(3R,9aR)-3,6,7-trimethyl-2,3,9,9a-tetrahydro-1H-pyrrolo[1,2-a]azepine-5,8-dione
SMILESCC1=C(C)C(=O)N2[C@H](CC[C@H]2C)CC1=O
InChIInChI=1S/C12H17NO2/c1-7-4-5-10-6-11(14)8(2)9(3)12(15)13(7)10/h7,10H,4-6H2,1-3H3/t7-,10-/m1/s1
InChIKeyBBTQLNZMTJYVNP-GMSGAONNSA-N
XLogP1.68
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,9aR)-3,6,7-trimethyl-2,3,9,9a-tetrahydro-1H-pyrrolo[1,2-a]azepine-5,8-dione?
The IUPAC name of (3R,9aR)-3,6,7-trimethyl-2,3,9,9a-tetrahydro-1H-pyrrolo[1,2-a]azepine-5,8-dione (CID 10560262) is (3R,9aR)-3,6,7-trimethyl-2,3,9,9a-tetrahydro-1H-pyrrolo[1,2-a]azepine-5,8-dione.
What is the SMILES notation for (3R,9aR)-3,6,7-trimethyl-2,3,9,9a-tetrahydro-1H-pyrrolo[1,2-a]azepine-5,8-dione?
The canonical SMILES for (3R,9aR)-3,6,7-trimethyl-2,3,9,9a-tetrahydro-1H-pyrrolo[1,2-a]azepine-5,8-dione is CC1=C(C)C(=O)N2[C@H](CC[C@H]2C)CC1=O.
What is the InChIKey of (3R,9aR)-3,6,7-trimethyl-2,3,9,9a-tetrahydro-1H-pyrrolo[1,2-a]azepine-5,8-dione?
The InChIKey is BBTQLNZMTJYVNP-GMSGAONNSA-N. The full InChI is InChI=1S/C12H17NO2/c1-7-4-5-10-6-11(14)8(2)9(3)12(15)13(7)10/h7,10H,4-6H2,1-3H3/t7-,10-/m1/s1.
What are the key properties of (3R,9aR)-3,6,7-trimethyl-2,3,9,9a-tetrahydro-1H-pyrrolo[1,2-a]azepine-5,8-dione?
(3R,9aR)-3,6,7-trimethyl-2,3,9,9a-tetrahydro-1H-pyrrolo[1,2-a]azepine-5,8-dione has a molecular weight of 207.27 g/mol, XLogP of 1.68, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9aR)-3,6,7-trimethyl-2,3,9,9a-tetrahydro-1H-pyrrolo[1,2-a]azepine-5,8-dione is sourced from PubChem (CID 10560262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).