2-hydroxypropyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C12H21NO4 — CID 15224378

IUPAC2-hydroxypropyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCC(O)COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1O)N2C
InChIInChI=1S/C12H21NO4/c1-7(14)6-17-12(16)11-9-4-3-8(13(9)2)5-10(11)15/h7-11,14-15H,3-6H2,1-2H3/t7?,8-,9+,10-,11+/m0/s1
InChIKeyCCIKXKXOLOTCRO-FERXOZJRSA-N
MW243.30 g/mol
LogP-0.25
Rot. Bonds3

About 2-hydroxypropyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

2-hydroxypropyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 15224378) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 2-hydroxypropyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Name2-hydroxypropyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID15224378
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name2-hydroxypropyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCC(O)COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1O)N2C
InChIInChI=1S/C12H21NO4/c1-7(14)6-17-12(16)11-9-4-3-8(13(9)2)5-10(11)15/h7-11,14-15H,3-6H2,1-2H3/t7?,8-,9+,10-,11+/m0/s1
InChIKeyCCIKXKXOLOTCRO-FERXOZJRSA-N
XLogP-0.25
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of 2-hydroxypropyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 15224378) is 2-hydroxypropyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for 2-hydroxypropyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for 2-hydroxypropyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is CC(O)COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1O)N2C.
What is the InChIKey of 2-hydroxypropyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is CCIKXKXOLOTCRO-FERXOZJRSA-N. The full InChI is InChI=1S/C12H21NO4/c1-7(14)6-17-12(16)11-9-4-3-8(13(9)2)5-10(11)15/h7-11,14-15H,3-6H2,1-2H3/t7?,8-,9+,10-,11+/m0/s1.
What are the key properties of 2-hydroxypropyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
2-hydroxypropyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 243.30 g/mol, XLogP of -0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 15224378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).