(2S,3S,7S)-N-tert-butyl-6-oxo-1,5-diazatricyclo[5.2.0.03,5]nonane-2-carboxamide

C12H19N3O2 — CID 102593143

IUPAC(2S,3S,7S)-N-tert-butyl-6-oxo-1,5-diazatricyclo[5.2.0.03,5]nonane-2-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1[C@@H]2CN2C(=O)[C@@H]2CCN12
InChIInChI=1S/C12H19N3O2/c1-12(2,3)13-10(16)9-8-6-15(8)11(17)7-4-5-14(7)9/h7-9H,4-6H2,1-3H3,(H,13,16)/t7-,8-,9-,15?/m0/s1
InChIKeyGDGNZDRKBBKKSP-IWIYHGTRSA-N
MW237.30 g/mol
LogP-0.43
Rot. Bonds1

About (2S,3S,7S)-N-tert-butyl-6-oxo-1,5-diazatricyclo[5.2.0.03,5]nonane-2-carboxamide

(2S,3S,7S)-N-tert-butyl-6-oxo-1,5-diazatricyclo[5.2.0.03,5]nonane-2-carboxamide (PubChem CID 102593143) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is (2S,3S,7S)-N-tert-butyl-6-oxo-1,5-diazatricyclo[5.2.0.03,5]nonane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,7S)-N-tert-butyl-6-oxo-1,5-diazatricyclo[5.2.0.03,5]nonane-2-carboxamide
PubChem CID102593143
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name(2S,3S,7S)-N-tert-butyl-6-oxo-1,5-diazatricyclo[5.2.0.03,5]nonane-2-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1[C@@H]2CN2C(=O)[C@@H]2CCN12
InChIInChI=1S/C12H19N3O2/c1-12(2,3)13-10(16)9-8-6-15(8)11(17)7-4-5-14(7)9/h7-9H,4-6H2,1-3H3,(H,13,16)/t7-,8-,9-,15?/m0/s1
InChIKeyGDGNZDRKBBKKSP-IWIYHGTRSA-N
XLogP-0.43
TPSA52.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,7S)-N-tert-butyl-6-oxo-1,5-diazatricyclo[5.2.0.03,5]nonane-2-carboxamide?
The IUPAC name of (2S,3S,7S)-N-tert-butyl-6-oxo-1,5-diazatricyclo[5.2.0.03,5]nonane-2-carboxamide (CID 102593143) is (2S,3S,7S)-N-tert-butyl-6-oxo-1,5-diazatricyclo[5.2.0.03,5]nonane-2-carboxamide.
What is the SMILES notation for (2S,3S,7S)-N-tert-butyl-6-oxo-1,5-diazatricyclo[5.2.0.03,5]nonane-2-carboxamide?
The canonical SMILES for (2S,3S,7S)-N-tert-butyl-6-oxo-1,5-diazatricyclo[5.2.0.03,5]nonane-2-carboxamide is CC(C)(C)NC(=O)[C@@H]1[C@@H]2CN2C(=O)[C@@H]2CCN12.
What is the InChIKey of (2S,3S,7S)-N-tert-butyl-6-oxo-1,5-diazatricyclo[5.2.0.03,5]nonane-2-carboxamide?
The InChIKey is GDGNZDRKBBKKSP-IWIYHGTRSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-12(2,3)13-10(16)9-8-6-15(8)11(17)7-4-5-14(7)9/h7-9H,4-6H2,1-3H3,(H,13,16)/t7-,8-,9-,15?/m0/s1.
What are the key properties of (2S,3S,7S)-N-tert-butyl-6-oxo-1,5-diazatricyclo[5.2.0.03,5]nonane-2-carboxamide?
(2S,3S,7S)-N-tert-butyl-6-oxo-1,5-diazatricyclo[5.2.0.03,5]nonane-2-carboxamide has a molecular weight of 237.30 g/mol, XLogP of -0.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,7S)-N-tert-butyl-6-oxo-1,5-diazatricyclo[5.2.0.03,5]nonane-2-carboxamide is sourced from PubChem (CID 102593143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).