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

C14H22F2N2O3 — CID 66660866

IUPAC(2S)-2-(6-azaspiro[2.5]octane-6-carbonylamino)-4,4-difluorohexanoic acid
SMILESCCC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)CC2)C(=O)O
InChIInChI=1S/C14H22F2N2O3/c1-2-14(15,16)9-10(11(19)20)17-12(21)18-7-5-13(3-4-13)6-8-18/h10H,2-9H2,1H3,(H,17,21)(H,19,20)/t10-/m0/s1
InChIKeyLBTHCDYSAPZGRE-JTQLQIEISA-N
MW304.34 g/mol
LogP2.46
Rot. Bonds5

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

(2S)-2-(6-azaspiro[2.5]octane-6-carbonylamino)-4,4-difluorohexanoic acid (PubChem CID 66660866) 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)-4,4-difluorohexanoic acid.

Molecular Properties

Compound Name(2S)-2-(6-azaspiro[2.5]octane-6-carbonylamino)-4,4-difluorohexanoic acid
PubChem CID66660866
Molecular FormulaC14H22F2N2O3
Molecular Weight304.34 g/mol
Exact Mass304.16
IUPAC Name(2S)-2-(6-azaspiro[2.5]octane-6-carbonylamino)-4,4-difluorohexanoic acid
SMILESCCC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)CC2)C(=O)O
InChIInChI=1S/C14H22F2N2O3/c1-2-14(15,16)9-10(11(19)20)17-12(21)18-7-5-13(3-4-13)6-8-18/h10H,2-9H2,1H3,(H,17,21)(H,19,20)/t10-/m0/s1
InChIKeyLBTHCDYSAPZGRE-JTQLQIEISA-N
XLogP2.46
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 ≤ 52.46
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)-4,4-difluorohexanoic acid?
The IUPAC name of (2S)-2-(6-azaspiro[2.5]octane-6-carbonylamino)-4,4-difluorohexanoic acid (CID 66660866) is (2S)-2-(6-azaspiro[2.5]octane-6-carbonylamino)-4,4-difluorohexanoic acid.
What is the SMILES notation for (2S)-2-(6-azaspiro[2.5]octane-6-carbonylamino)-4,4-difluorohexanoic acid?
The canonical SMILES for (2S)-2-(6-azaspiro[2.5]octane-6-carbonylamino)-4,4-difluorohexanoic acid is CCC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)CC2)C(=O)O.
What is the InChIKey of (2S)-2-(6-azaspiro[2.5]octane-6-carbonylamino)-4,4-difluorohexanoic acid?
The InChIKey is LBTHCDYSAPZGRE-JTQLQIEISA-N. The full InChI is InChI=1S/C14H22F2N2O3/c1-2-14(15,16)9-10(11(19)20)17-12(21)18-7-5-13(3-4-13)6-8-18/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)-4,4-difluorohexanoic acid?
(2S)-2-(6-azaspiro[2.5]octane-6-carbonylamino)-4,4-difluorohexanoic acid has a molecular weight of 304.34 g/mol, XLogP of 2.46, 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)-4,4-difluorohexanoic acid is sourced from PubChem (CID 66660866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).