(1S,5S)-3-benzyl-8-methyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione

C14H16N2O2 — CID 98056412

IUPAC(1S,5S)-3-benzyl-8-methyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione
SMILESCN1[C@H]2CC[C@H]1C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C14H16N2O2/c1-15-11-7-8-12(15)14(18)16(13(11)17)9-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12-/m0/s1
InChIKeyLAEFEQWBXJQNGP-RYUDHWBXSA-N
MW244.29 g/mol
LogP1.02
Rot. Bonds2

About (1S,5S)-3-benzyl-8-methyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione

(1S,5S)-3-benzyl-8-methyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione (PubChem CID 98056412) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is (1S,5S)-3-benzyl-8-methyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name(1S,5S)-3-benzyl-8-methyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione
PubChem CID98056412
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name(1S,5S)-3-benzyl-8-methyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione
SMILESCN1[C@H]2CC[C@H]1C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C14H16N2O2/c1-15-11-7-8-12(15)14(18)16(13(11)17)9-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12-/m0/s1
InChIKeyLAEFEQWBXJQNGP-RYUDHWBXSA-N
XLogP1.02
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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1-benzyl-3,4-bis(trimethylsilyl)pyrrolidine-2,5-dione
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(4S,8aS)-2-benzyl-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione
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(4R,8aS)-2-benzyl-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione
CID 56641085
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CID 124713956
(4S,8aS)-2-benzyl-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione;hydrochloride
CID 56641090
(3S)-1-benzyl-3-[4-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 51620013
5-benzyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one
CID 13342088
(3aS,6aR)-5-benzyl-2,3,3a,6a-tetrahydrofuro[2,3-c]pyrrole-4,6-dione
CID 139215242
2-benzyl-6,7-dimethyl-8,8a-dihydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 71485093
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CID 118487994

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-benzyl-8-methyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of (1S,5S)-3-benzyl-8-methyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione (CID 98056412) is (1S,5S)-3-benzyl-8-methyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for (1S,5S)-3-benzyl-8-methyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for (1S,5S)-3-benzyl-8-methyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione is CN1[C@H]2CC[C@H]1C(=O)N(Cc1ccccc1)C2=O.
What is the InChIKey of (1S,5S)-3-benzyl-8-methyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is LAEFEQWBXJQNGP-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-15-11-7-8-12(15)14(18)16(13(11)17)9-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12-/m0/s1.
What are the key properties of (1S,5S)-3-benzyl-8-methyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione?
(1S,5S)-3-benzyl-8-methyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 244.29 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-benzyl-8-methyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 98056412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).