N-[(2S)-1-(aminomethylamino)-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide

C14H24F2N4O2 — CID 70307015

IUPACN-[(2S)-1-(aminomethylamino)-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide
SMILESCC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)CC2)C(=O)NCN
InChIInChI=1S/C14H24F2N4O2/c1-13(15,16)8-10(11(21)18-9-17)19-12(22)20-6-4-14(2-3-14)5-7-20/h10H,2-9,17H2,1H3,(H,18,21)(H,19,22)/t10-/m0/s1
InChIKeyVSWKNNXIEFONGI-JTQLQIEISA-N
MW318.37 g/mol
LogP1.02
Rot. Bonds5

About N-[(2S)-1-(aminomethylamino)-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide

N-[(2S)-1-(aminomethylamino)-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide (PubChem CID 70307015) has the molecular formula C14H24F2N4O2 and a molecular weight of 318.37 g/mol. Its IUPAC name is N-[(2S)-1-(aminomethylamino)-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(aminomethylamino)-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide
PubChem CID70307015
Molecular FormulaC14H24F2N4O2
Molecular Weight318.37 g/mol
Exact Mass318.19
IUPAC NameN-[(2S)-1-(aminomethylamino)-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide
SMILESCC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)CC2)C(=O)NCN
InChIInChI=1S/C14H24F2N4O2/c1-13(15,16)8-10(11(21)18-9-17)19-12(22)20-6-4-14(2-3-14)5-7-20/h10H,2-9,17H2,1H3,(H,18,21)(H,19,22)/t10-/m0/s1
InChIKeyVSWKNNXIEFONGI-JTQLQIEISA-N
XLogP1.02
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-8-azaspiro[4.5]decane-8-carboxamide
CID 23624314
N-[(S)-1-(1-cyanocyclopropylcarbamoyl)-3,3-difluorobutyl]-6-azaspiro[2.5]octane-6-carboxamide
CID 24992876
N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide
CID 24993201
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide
CID 24996993
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2-cyclopropyl-2,7-diazaspiro[3.5]nonane-7-carboxamide
CID 24992211
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2-propyl-2,7-diazaspiro[3.5]nonane-7-carboxamide
CID 24992212
N-[(2S)-1-[cyano(methyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide
CID 24992877
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxohexan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide
CID 24993203
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 24996021
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 24996022
9-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3,9-diazaspiro[5.5]undecane-3-carboxamide
CID 24996666
N-[(2S)-1-(cyanomethylamino)-4,4-difluoro-1-oxopentan-2-yl]-5-azaspiro[2.5]octane-5-carboxamide
CID 57946148

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(aminomethylamino)-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide?
The IUPAC name of N-[(2S)-1-(aminomethylamino)-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide (CID 70307015) is N-[(2S)-1-(aminomethylamino)-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide.
What is the SMILES notation for N-[(2S)-1-(aminomethylamino)-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide?
The canonical SMILES for N-[(2S)-1-(aminomethylamino)-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide is CC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)CC2)C(=O)NCN.
What is the InChIKey of N-[(2S)-1-(aminomethylamino)-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide?
The InChIKey is VSWKNNXIEFONGI-JTQLQIEISA-N. The full InChI is InChI=1S/C14H24F2N4O2/c1-13(15,16)8-10(11(21)18-9-17)19-12(22)20-6-4-14(2-3-14)5-7-20/h10H,2-9,17H2,1H3,(H,18,21)(H,19,22)/t10-/m0/s1.
What are the key properties of N-[(2S)-1-(aminomethylamino)-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide?
N-[(2S)-1-(aminomethylamino)-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide has a molecular weight of 318.37 g/mol, XLogP of 1.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(aminomethylamino)-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide is sourced from PubChem (CID 70307015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).