methyl 3-amino-9-thiabicyclo[3.3.1]nonane-3-carboxylate

C10H17NO2S — CID 171936416

IUPACmethyl 3-amino-9-thiabicyclo[3.3.1]nonane-3-carboxylate
SMILESCOC(=O)C1(N)CC2CCCC(C1)S2
InChIInChI=1S/C10H17NO2S/c1-13-9(12)10(11)5-7-3-2-4-8(6-10)14-7/h7-8H,2-6,11H2,1H3
InChIKeyQZZWOAOJCBTMMF-UHFFFAOYSA-N
MW215.32 g/mol
LogP1.30
Rot. Bonds1

About methyl 3-amino-9-thiabicyclo[3.3.1]nonane-3-carboxylate

methyl 3-amino-9-thiabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 171936416) has the molecular formula C10H17NO2S and a molecular weight of 215.32 g/mol. Its IUPAC name is methyl 3-amino-9-thiabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-9-thiabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID171936416
Molecular FormulaC10H17NO2S
Molecular Weight215.32 g/mol
Exact Mass215.10
IUPAC Namemethyl 3-amino-9-thiabicyclo[3.3.1]nonane-3-carboxylate
SMILESCOC(=O)C1(N)CC2CCCC(C1)S2
InChIInChI=1S/C10H17NO2S/c1-13-9(12)10(11)5-7-3-2-4-8(6-10)14-7/h7-8H,2-6,11H2,1H3
InChIKeyQZZWOAOJCBTMMF-UHFFFAOYSA-N
XLogP1.30
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-amino-3-cyclobutylcyclobutane-1-carboxylate;hydrochloride
CID 138991482
methyl 2-amino-1,3,3a,4,5,6,7,7a-octahydroindene-2-carboxylate
CID 67076753
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-9-thiabicyclo[3.3.1]nonane-3-carboxylate
CID 171936553
trans-methyl (1R,3S)-1-amino-3-methylcyclohexane-1-carboxylate
CID 93311018
trans-methyl (1S,3R)-1-amino-3-methylcyclohexane-1-carboxylate
CID 93311019
methyl 1-amino-3-fluorocyclopentane-1-carboxylate
CID 115012639
methyl (1R)-1-amino-3-methylcycloheptane-1-carboxylate
CID 176940576
methyl 1-amino-3-[cyclopentyl(methyl)amino]cyclopentane-1-carboxylate
CID 79654658
methyl 1-amino-3-hydroxy-4,4-dimethylcyclohexane-1-carboxylate
CID 165497125
methyl 1-amino-3-[methyl(3-methylbutan-2-yl)amino]cyclohexane-1-carboxylate
CID 79636382
8-O-tert-butyl 3-O-methyl 3-amino-8-azabicyclo[3.2.1]octane-3,8-dicarboxylate
CID 171936403
methyl 1-amino-3-[methyl(2-methylpropyl)amino]cyclohexane-1-carboxylate
CID 79636591

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-9-thiabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of methyl 3-amino-9-thiabicyclo[3.3.1]nonane-3-carboxylate (CID 171936416) is methyl 3-amino-9-thiabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for methyl 3-amino-9-thiabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for methyl 3-amino-9-thiabicyclo[3.3.1]nonane-3-carboxylate is COC(=O)C1(N)CC2CCCC(C1)S2.
What is the InChIKey of methyl 3-amino-9-thiabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is QZZWOAOJCBTMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2S/c1-13-9(12)10(11)5-7-3-2-4-8(6-10)14-7/h7-8H,2-6,11H2,1H3.
What are the key properties of methyl 3-amino-9-thiabicyclo[3.3.1]nonane-3-carboxylate?
methyl 3-amino-9-thiabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 215.32 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-9-thiabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 171936416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).