methyl (1S,3S,5S,6R)-3-chloro-6-(2,2-dimethylpropanoyloxy)-8-azabicyclo[3.2.1]octane-8-carboxylate

C14H22ClNO4 — CID 102575684

IUPACmethyl (1S,3S,5S,6R)-3-chloro-6-(2,2-dimethylpropanoyloxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC(=O)N1[C@@H]2C[C@H](Cl)C[C@H]1[C@H](OC(=O)C(C)(C)C)C2
InChIInChI=1S/C14H22ClNO4/c1-14(2,3)12(17)20-11-7-9-5-8(15)6-10(11)16(9)13(18)19-4/h8-11H,5-7H2,1-4H3/t8-,9+,10-,11+/m0/s1
InChIKeyXLZRRFDTHIJSQW-ZRUFSTJUSA-N
MW303.79 g/mol
LogP2.55
Rot. Bonds1

About methyl (1S,3S,5S,6R)-3-chloro-6-(2,2-dimethylpropanoyloxy)-8-azabicyclo[3.2.1]octane-8-carboxylate

methyl (1S,3S,5S,6R)-3-chloro-6-(2,2-dimethylpropanoyloxy)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 102575684) has the molecular formula C14H22ClNO4 and a molecular weight of 303.79 g/mol. Its IUPAC name is methyl (1S,3S,5S,6R)-3-chloro-6-(2,2-dimethylpropanoyloxy)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,5S,6R)-3-chloro-6-(2,2-dimethylpropanoyloxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID102575684
Molecular FormulaC14H22ClNO4
Molecular Weight303.79 g/mol
Exact Mass303.12
IUPAC Namemethyl (1S,3S,5S,6R)-3-chloro-6-(2,2-dimethylpropanoyloxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC(=O)N1[C@@H]2C[C@H](Cl)C[C@H]1[C@H](OC(=O)C(C)(C)C)C2
InChIInChI=1S/C14H22ClNO4/c1-14(2,3)12(17)20-11-7-9-5-8(15)6-10(11)16(9)13(18)19-4/h8-11H,5-7H2,1-4H3/t8-,9+,10-,11+/m0/s1
InChIKeyXLZRRFDTHIJSQW-ZRUFSTJUSA-N
XLogP2.55
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1S,3S,5S,6R)-3-chloro-6-(2,2-dimethylpropanoyloxy)-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

CID 58107216
CID 58107216
(7-methyl-7-azabicyclo[2.2.1]heptan-2-yl) 2-hydroxy-2-methylpropanoate;hydrochloride
CID 20522323
[(4R,5R)-5-hydroxydithian-4-yl] 2,2-dimethylpropanoate
CID 170710722
tert-butyl 2-methyl-5-azabicyclo[2.1.1]hexane-5-carboxylate
CID 166076980
[(3R,3aR,6S,6aS)-6-iodo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2,2-dimethylpropanoate
CID 11121347
methyl 9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 13414047
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2,2-dimethylpropanoate
CID 78092709
[(3R,4R,5S,6S)-6-amino-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate
CID 14376633
[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylpropanoate
CID 90662497
tert-butyl (5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 176763808
[2-[(2-methylpropan-2-yl)oxy]cyclopentyl] 2,2-dimethylpropanoate
CID 118593263
tert-butyl (1S,2R)-2-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 66712606

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,5S,6R)-3-chloro-6-(2,2-dimethylpropanoyloxy)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of methyl (1S,3S,5S,6R)-3-chloro-6-(2,2-dimethylpropanoyloxy)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 102575684) is methyl (1S,3S,5S,6R)-3-chloro-6-(2,2-dimethylpropanoyloxy)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for methyl (1S,3S,5S,6R)-3-chloro-6-(2,2-dimethylpropanoyloxy)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for methyl (1S,3S,5S,6R)-3-chloro-6-(2,2-dimethylpropanoyloxy)-8-azabicyclo[3.2.1]octane-8-carboxylate is COC(=O)N1[C@@H]2C[C@H](Cl)C[C@H]1[C@H](OC(=O)C(C)(C)C)C2.
What is the InChIKey of methyl (1S,3S,5S,6R)-3-chloro-6-(2,2-dimethylpropanoyloxy)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is XLZRRFDTHIJSQW-ZRUFSTJUSA-N. The full InChI is InChI=1S/C14H22ClNO4/c1-14(2,3)12(17)20-11-7-9-5-8(15)6-10(11)16(9)13(18)19-4/h8-11H,5-7H2,1-4H3/t8-,9+,10-,11+/m0/s1.
What are the key properties of methyl (1S,3S,5S,6R)-3-chloro-6-(2,2-dimethylpropanoyloxy)-8-azabicyclo[3.2.1]octane-8-carboxylate?
methyl (1S,3S,5S,6R)-3-chloro-6-(2,2-dimethylpropanoyloxy)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 303.79 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,5S,6R)-3-chloro-6-(2,2-dimethylpropanoyloxy)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 102575684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).