tert-butyl 7-oxo-3-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate;3-thia-9-azabicyclo[3.3.1]nonan-7-one

C19H30N2O4S2 — CID 161046627

IUPACtert-butyl 7-oxo-3-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate;3-thia-9-azabicyclo[3.3.1]nonan-7-one
SMILESCC(C)(C)OC(=O)N1C2CSCC1CC(=O)C2.O=C1CC2CSCC(C1)N2
InChIInChI=1S/C12H19NO3S.C7H11NOS/c1-12(2,3)16-11(15)13-8-4-10(14)5-9(13)7-17-6-8;9-7-1-5-3-10-4-6(2-7)8-5/h8-9H,4-7H2,1-3H3;5-6,8H,1-4H2
InChIKeyUBOWAXAVPGANIR-UHFFFAOYSA-N
MW414.59 g/mol
LogP2.49
Rot. Bonds

About tert-butyl 7-oxo-3-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate;3-thia-9-azabicyclo[3.3.1]nonan-7-one

tert-butyl 7-oxo-3-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate;3-thia-9-azabicyclo[3.3.1]nonan-7-one (PubChem CID 161046627) has the molecular formula C19H30N2O4S2 and a molecular weight of 414.59 g/mol. Its IUPAC name is tert-butyl 7-oxo-3-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate;3-thia-9-azabicyclo[3.3.1]nonan-7-one.

Molecular Properties

Compound Nametert-butyl 7-oxo-3-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate;3-thia-9-azabicyclo[3.3.1]nonan-7-one
PubChem CID161046627
Molecular FormulaC19H30N2O4S2
Molecular Weight414.59 g/mol
Exact Mass414.16
IUPAC Nametert-butyl 7-oxo-3-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate;3-thia-9-azabicyclo[3.3.1]nonan-7-one
SMILESCC(C)(C)OC(=O)N1C2CSCC1CC(=O)C2.O=C1CC2CSCC(C1)N2
InChIInChI=1S/C12H19NO3S.C7H11NOS/c1-12(2,3)16-11(15)13-8-4-10(14)5-9(13)7-17-6-8;9-7-1-5-3-10-4-6(2-7)8-5/h8-9H,4-7H2,1-3H3;5-6,8H,1-4H2
InChIKeyUBOWAXAVPGANIR-UHFFFAOYSA-N
XLogP2.49
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 7-oxo-3-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate;3-thia-9-azabicyclo[3.3.1]nonan-7-one with MolForge

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Launch Full Analysis

Related Compounds

8-azabicyclo[3.2.1]octan-3-one;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;dichloromethane;hydrochloride
CID 158829702
tert-butyl 3-thia-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 102218592
tert-butyl (1S,5S)-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 86811260
tert-butyl 3-oxo-10-azabicyclo[4.3.1]decane-10-carboxylate
CID 171937042
tert-butyl (1R,5R)-2,6-dioxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 71724109
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
tert-butyl (1R,5S)-3-methylidene-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97267889
tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;hydrochloride
CID 71721058
tert-butyl (2R,6R)-2,6-dimethyl-4-oxopiperidine-1-carboxylate;trans-(3S,5S)-3,5-dimethylcyclohexan-1-one
CID 158199472
tert-butyl 3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;trihydrochloride
CID 165084939
tert-butyl (5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 176763808
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-oxo-3-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate;3-thia-9-azabicyclo[3.3.1]nonan-7-one?
The IUPAC name of tert-butyl 7-oxo-3-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate;3-thia-9-azabicyclo[3.3.1]nonan-7-one (CID 161046627) is tert-butyl 7-oxo-3-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate;3-thia-9-azabicyclo[3.3.1]nonan-7-one.
What is the SMILES notation for tert-butyl 7-oxo-3-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate;3-thia-9-azabicyclo[3.3.1]nonan-7-one?
The canonical SMILES for tert-butyl 7-oxo-3-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate;3-thia-9-azabicyclo[3.3.1]nonan-7-one is CC(C)(C)OC(=O)N1C2CSCC1CC(=O)C2.O=C1CC2CSCC(C1)N2.
What is the InChIKey of tert-butyl 7-oxo-3-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate;3-thia-9-azabicyclo[3.3.1]nonan-7-one?
The InChIKey is UBOWAXAVPGANIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S.C7H11NOS/c1-12(2,3)16-11(15)13-8-4-10(14)5-9(13)7-17-6-8;9-7-1-5-3-10-4-6(2-7)8-5/h8-9H,4-7H2,1-3H3;5-6,8H,1-4H2.
What are the key properties of tert-butyl 7-oxo-3-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate;3-thia-9-azabicyclo[3.3.1]nonan-7-one?
tert-butyl 7-oxo-3-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate;3-thia-9-azabicyclo[3.3.1]nonan-7-one has a molecular weight of 414.59 g/mol, XLogP of 2.49, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-oxo-3-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate;3-thia-9-azabicyclo[3.3.1]nonan-7-one is sourced from PubChem (CID 161046627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).