methyl (5S,8S)-4-oxa-1-azabicyclo[3.2.1]octane-8-carboxylate

C8H13NO3 — CID 170677342

IUPACmethyl (5S,8S)-4-oxa-1-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2CCN1CCO2
InChIInChI=1S/C8H13NO3/c1-11-8(10)7-6-2-3-9(7)4-5-12-6/h6-7H,2-5H2,1H3/t6-,7-/m0/s1
InChIKeyBDGZXHZSPKTYDN-BQBZGAKWSA-N
MW171.20 g/mol
LogP-0.37
Rot. Bonds1

About methyl (5S,8S)-4-oxa-1-azabicyclo[3.2.1]octane-8-carboxylate

methyl (5S,8S)-4-oxa-1-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 170677342) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is methyl (5S,8S)-4-oxa-1-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namemethyl (5S,8S)-4-oxa-1-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID170677342
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namemethyl (5S,8S)-4-oxa-1-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2CCN1CCO2
InChIInChI=1S/C8H13NO3/c1-11-8(10)7-6-2-3-9(7)4-5-12-6/h6-7H,2-5H2,1H3/t6-,7-/m0/s1
InChIKeyBDGZXHZSPKTYDN-BQBZGAKWSA-N
XLogP-0.37
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-Propyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 20748977
Diethyl 2-(8-oxa-3-azabicyclo[3.2.1]oct-3-yl)malonate
CID 21983519
5-Methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 22084788
3-morpholin-4-ylpropyl (2S)-1-methylpyrrolidine-2-carboxylate
CID 57973489
3-morpholin-4-ylpropyl (2R)-1-methylpyrrolidine-2-carboxylate
CID 57973665
Methyl 1-(3-propan-2-yloxypropyl)pyrrolidine-2-carboxylate
CID 59148088
ethyl (2S,3S)-3-hydroxy-1-methylpyrrolidine-2-carboxylate
CID 59475900
ethyl (2R,3S)-3-hydroxy-1-methylpyrrolidine-2-carboxylate
CID 59659413
(1S,4R)-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 59807433
(1R,4S)-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 59807439
(1S,4S)-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 68275129
Ethyl 3-hydroxy-1-methylpyrrolidine-2-carboxylate
CID 72302617

Frequently Asked Questions

What is the IUPAC name of methyl (5S,8S)-4-oxa-1-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of methyl (5S,8S)-4-oxa-1-azabicyclo[3.2.1]octane-8-carboxylate (CID 170677342) is methyl (5S,8S)-4-oxa-1-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for methyl (5S,8S)-4-oxa-1-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for methyl (5S,8S)-4-oxa-1-azabicyclo[3.2.1]octane-8-carboxylate is COC(=O)[C@@H]1[C@@H]2CCN1CCO2.
What is the InChIKey of methyl (5S,8S)-4-oxa-1-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is BDGZXHZSPKTYDN-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H13NO3/c1-11-8(10)7-6-2-3-9(7)4-5-12-6/h6-7H,2-5H2,1H3/t6-,7-/m0/s1.
What are the key properties of methyl (5S,8S)-4-oxa-1-azabicyclo[3.2.1]octane-8-carboxylate?
methyl (5S,8S)-4-oxa-1-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 171.20 g/mol, XLogP of -0.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,8S)-4-oxa-1-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 170677342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).