(2S)-2-[(6-azaspiro[2.5]octane-6-carbonylamino)methyl]-4,4-difluoropentanoic acid

C14H22F2N2O3 — CID 150587724

IUPAC(2S)-2-[(6-azaspiro[2.5]octane-6-carbonylamino)methyl]-4,4-difluoropentanoic acid
SMILESCC(F)(F)C[C@@H](CNC(=O)N1CCC2(CC1)CC2)C(=O)O
InChIInChI=1S/C14H22F2N2O3/c1-13(15,16)8-10(11(19)20)9-17-12(21)18-6-4-14(2-3-14)5-7-18/h10H,2-9H2,1H3,(H,17,21)(H,19,20)/t10-/m0/s1
InChIKeyIPEYMUMJVPWSLB-JTQLQIEISA-N
MW304.34 g/mol
LogP2.32
Rot. Bonds5

About (2S)-2-[(6-azaspiro[2.5]octane-6-carbonylamino)methyl]-4,4-difluoropentanoic acid

(2S)-2-[(6-azaspiro[2.5]octane-6-carbonylamino)methyl]-4,4-difluoropentanoic acid (PubChem CID 150587724) has the molecular formula C14H22F2N2O3 and a molecular weight of 304.34 g/mol. Its IUPAC name is (2S)-2-[(6-azaspiro[2.5]octane-6-carbonylamino)methyl]-4,4-difluoropentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(6-azaspiro[2.5]octane-6-carbonylamino)methyl]-4,4-difluoropentanoic acid
PubChem CID150587724
Molecular FormulaC14H22F2N2O3
Molecular Weight304.34 g/mol
Exact Mass304.16
IUPAC Name(2S)-2-[(6-azaspiro[2.5]octane-6-carbonylamino)methyl]-4,4-difluoropentanoic acid
SMILESCC(F)(F)C[C@@H](CNC(=O)N1CCC2(CC1)CC2)C(=O)O
InChIInChI=1S/C14H22F2N2O3/c1-13(15,16)8-10(11(19)20)9-17-12(21)18-6-4-14(2-3-14)5-7-18/h10H,2-9H2,1H3,(H,17,21)(H,19,20)/t10-/m0/s1
InChIKeyIPEYMUMJVPWSLB-JTQLQIEISA-N
XLogP2.32
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-azaspiro[2.5]octane-6-carbonylamino)methyl]-4,4-difluoropentanoic acid?
The IUPAC name of (2S)-2-[(6-azaspiro[2.5]octane-6-carbonylamino)methyl]-4,4-difluoropentanoic acid (CID 150587724) is (2S)-2-[(6-azaspiro[2.5]octane-6-carbonylamino)methyl]-4,4-difluoropentanoic acid.
What is the SMILES notation for (2S)-2-[(6-azaspiro[2.5]octane-6-carbonylamino)methyl]-4,4-difluoropentanoic acid?
The canonical SMILES for (2S)-2-[(6-azaspiro[2.5]octane-6-carbonylamino)methyl]-4,4-difluoropentanoic acid is CC(F)(F)C[C@@H](CNC(=O)N1CCC2(CC1)CC2)C(=O)O.
What is the InChIKey of (2S)-2-[(6-azaspiro[2.5]octane-6-carbonylamino)methyl]-4,4-difluoropentanoic acid?
The InChIKey is IPEYMUMJVPWSLB-JTQLQIEISA-N. The full InChI is InChI=1S/C14H22F2N2O3/c1-13(15,16)8-10(11(19)20)9-17-12(21)18-6-4-14(2-3-14)5-7-18/h10H,2-9H2,1H3,(H,17,21)(H,19,20)/t10-/m0/s1.
What are the key properties of (2S)-2-[(6-azaspiro[2.5]octane-6-carbonylamino)methyl]-4,4-difluoropentanoic acid?
(2S)-2-[(6-azaspiro[2.5]octane-6-carbonylamino)methyl]-4,4-difluoropentanoic acid has a molecular weight of 304.34 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-azaspiro[2.5]octane-6-carbonylamino)methyl]-4,4-difluoropentanoic acid is sourced from PubChem (CID 150587724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).