3-[(1R,2R)-2-aminocyclohexyl]-1,3-oxazepan-2-one;hydrochloride

C11H21ClN2O2 — CID 175007137

IUPAC3-[(1R,2R)-2-aminocyclohexyl]-1,3-oxazepan-2-one;hydrochloride
SMILESCl.N[C@@H]1CCCC[C@H]1N1CCCCOC1=O
InChIInChI=1S/C11H20N2O2.ClH/c12-9-5-1-2-6-10(9)13-7-3-4-8-15-11(13)14;/h9-10H,1-8,12H2;1H/t9-,10-;/m1./s1
InChIKeyXPQGPXYSCPRPEW-DHTOPLTISA-N
MW248.75 g/mol
LogP1.91
Rot. Bonds1

About 3-[(1R,2R)-2-aminocyclohexyl]-1,3-oxazepan-2-one;hydrochloride

3-[(1R,2R)-2-aminocyclohexyl]-1,3-oxazepan-2-one;hydrochloride (PubChem CID 175007137) has the molecular formula C11H21ClN2O2 and a molecular weight of 248.75 g/mol. Its IUPAC name is 3-[(1R,2R)-2-aminocyclohexyl]-1,3-oxazepan-2-one;hydrochloride.

Molecular Properties

Compound Name3-[(1R,2R)-2-aminocyclohexyl]-1,3-oxazepan-2-one;hydrochloride
PubChem CID175007137
Molecular FormulaC11H21ClN2O2
Molecular Weight248.75 g/mol
Exact Mass248.13
IUPAC Name3-[(1R,2R)-2-aminocyclohexyl]-1,3-oxazepan-2-one;hydrochloride
SMILESCl.N[C@@H]1CCCC[C@H]1N1CCCCOC1=O
InChIInChI=1S/C11H20N2O2.ClH/c12-9-5-1-2-6-10(9)13-7-3-4-8-15-11(13)14;/h9-10H,1-8,12H2;1H/t9-,10-;/m1./s1
InChIKeyXPQGPXYSCPRPEW-DHTOPLTISA-N
XLogP1.91
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.75
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R)-2-aminocyclohexyl]-1,3-oxazepan-2-one;hydrochloride?
The IUPAC name of 3-[(1R,2R)-2-aminocyclohexyl]-1,3-oxazepan-2-one;hydrochloride (CID 175007137) is 3-[(1R,2R)-2-aminocyclohexyl]-1,3-oxazepan-2-one;hydrochloride.
What is the SMILES notation for 3-[(1R,2R)-2-aminocyclohexyl]-1,3-oxazepan-2-one;hydrochloride?
The canonical SMILES for 3-[(1R,2R)-2-aminocyclohexyl]-1,3-oxazepan-2-one;hydrochloride is Cl.N[C@@H]1CCCC[C@H]1N1CCCCOC1=O.
What is the InChIKey of 3-[(1R,2R)-2-aminocyclohexyl]-1,3-oxazepan-2-one;hydrochloride?
The InChIKey is XPQGPXYSCPRPEW-DHTOPLTISA-N. The full InChI is InChI=1S/C11H20N2O2.ClH/c12-9-5-1-2-6-10(9)13-7-3-4-8-15-11(13)14;/h9-10H,1-8,12H2;1H/t9-,10-;/m1./s1.
What are the key properties of 3-[(1R,2R)-2-aminocyclohexyl]-1,3-oxazepan-2-one;hydrochloride?
3-[(1R,2R)-2-aminocyclohexyl]-1,3-oxazepan-2-one;hydrochloride has a molecular weight of 248.75 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R)-2-aminocyclohexyl]-1,3-oxazepan-2-one;hydrochloride is sourced from PubChem (CID 175007137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).