(6R)-6-[(2S)-2-amino-4-(2,4-difluorophenoxy)-3-oxobutyl]-4-azaspiro[2.4]heptan-5-one;hydrochloride

C16H19ClF2N2O3 — CID 171784106

IUPAC(6R)-6-[(2S)-2-amino-4-(2,4-difluorophenoxy)-3-oxobutyl]-4-azaspiro[2.4]heptan-5-one;hydrochloride
SMILESCl.N[C@@H](C[C@@H]1CC2(CC2)NC1=O)C(=O)COc1ccc(F)cc1F
InChIInChI=1S/C16H18F2N2O3.ClH/c17-10-1-2-14(11(18)6-10)23-8-13(21)12(19)5-9-7-16(3-4-16)20-15(9)22;/h1-2,6,9,12H,3-5,7-8,19H2,(H,20,22);1H/t9-,12+;/m1./s1
InChIKeyATINKJYCWBQXNR-KATIXKQHSA-N
MW360.79 g/mol
LogP1.72
Rot. Bonds6

About (6R)-6-[(2S)-2-amino-4-(2,4-difluorophenoxy)-3-oxobutyl]-4-azaspiro[2.4]heptan-5-one;hydrochloride

(6R)-6-[(2S)-2-amino-4-(2,4-difluorophenoxy)-3-oxobutyl]-4-azaspiro[2.4]heptan-5-one;hydrochloride (PubChem CID 171784106) has the molecular formula C16H19ClF2N2O3 and a molecular weight of 360.79 g/mol. Its IUPAC name is (6R)-6-[(2S)-2-amino-4-(2,4-difluorophenoxy)-3-oxobutyl]-4-azaspiro[2.4]heptan-5-one;hydrochloride.

Molecular Properties

Compound Name(6R)-6-[(2S)-2-amino-4-(2,4-difluorophenoxy)-3-oxobutyl]-4-azaspiro[2.4]heptan-5-one;hydrochloride
PubChem CID171784106
Molecular FormulaC16H19ClF2N2O3
Molecular Weight360.79 g/mol
Exact Mass360.11
IUPAC Name(6R)-6-[(2S)-2-amino-4-(2,4-difluorophenoxy)-3-oxobutyl]-4-azaspiro[2.4]heptan-5-one;hydrochloride
SMILESCl.N[C@@H](C[C@@H]1CC2(CC2)NC1=O)C(=O)COc1ccc(F)cc1F
InChIInChI=1S/C16H18F2N2O3.ClH/c17-10-1-2-14(11(18)6-10)23-8-13(21)12(19)5-9-7-16(3-4-16)20-15(9)22;/h1-2,6,9,12H,3-5,7-8,19H2,(H,20,22);1H/t9-,12+;/m1./s1
InChIKeyATINKJYCWBQXNR-KATIXKQHSA-N
XLogP1.72
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.79
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(2S)-2-amino-4-(2,4-difluorophenoxy)-3-oxobutyl]-4-azaspiro[2.4]heptan-5-one;hydrochloride?
The IUPAC name of (6R)-6-[(2S)-2-amino-4-(2,4-difluorophenoxy)-3-oxobutyl]-4-azaspiro[2.4]heptan-5-one;hydrochloride (CID 171784106) is (6R)-6-[(2S)-2-amino-4-(2,4-difluorophenoxy)-3-oxobutyl]-4-azaspiro[2.4]heptan-5-one;hydrochloride.
What is the SMILES notation for (6R)-6-[(2S)-2-amino-4-(2,4-difluorophenoxy)-3-oxobutyl]-4-azaspiro[2.4]heptan-5-one;hydrochloride?
The canonical SMILES for (6R)-6-[(2S)-2-amino-4-(2,4-difluorophenoxy)-3-oxobutyl]-4-azaspiro[2.4]heptan-5-one;hydrochloride is Cl.N[C@@H](C[C@@H]1CC2(CC2)NC1=O)C(=O)COc1ccc(F)cc1F.
What is the InChIKey of (6R)-6-[(2S)-2-amino-4-(2,4-difluorophenoxy)-3-oxobutyl]-4-azaspiro[2.4]heptan-5-one;hydrochloride?
The InChIKey is ATINKJYCWBQXNR-KATIXKQHSA-N. The full InChI is InChI=1S/C16H18F2N2O3.ClH/c17-10-1-2-14(11(18)6-10)23-8-13(21)12(19)5-9-7-16(3-4-16)20-15(9)22;/h1-2,6,9,12H,3-5,7-8,19H2,(H,20,22);1H/t9-,12+;/m1./s1.
What are the key properties of (6R)-6-[(2S)-2-amino-4-(2,4-difluorophenoxy)-3-oxobutyl]-4-azaspiro[2.4]heptan-5-one;hydrochloride?
(6R)-6-[(2S)-2-amino-4-(2,4-difluorophenoxy)-3-oxobutyl]-4-azaspiro[2.4]heptan-5-one;hydrochloride has a molecular weight of 360.79 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(2S)-2-amino-4-(2,4-difluorophenoxy)-3-oxobutyl]-4-azaspiro[2.4]heptan-5-one;hydrochloride is sourced from PubChem (CID 171784106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).