[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium

C18H25FN3O+ — CID 9133831

IUPAC[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
SMILESCC(C)[C@@H]([NH2+]CC(=O)N[C@@](C)(C#N)C1CC1)c1ccc(F)cc1
InChIInChI=1S/C18H24FN3O/c1-12(2)17(13-4-8-15(19)9-5-13)21-10-16(23)22-18(3,11-20)14-6-7-14/h4-5,8-9,12,14,17,21H,6-7,10H2,1-3H3,(H,22,23)/p+1/t17-,18+/m1/s1
InChIKeyRUSCWMWVPJOTJQ-MSOLQXFVSA-O
MW318.42 g/mol
LogP1.89
Rot. Bonds7

About [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium

[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium (PubChem CID 9133831) has the molecular formula C18H25FN3O+ and a molecular weight of 318.42 g/mol. Its IUPAC name is [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium.

Molecular Properties

Compound Name[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
PubChem CID9133831
Molecular FormulaC18H25FN3O+
Molecular Weight318.42 g/mol
Exact Mass318.20
IUPAC Name[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
SMILESCC(C)[C@@H]([NH2+]CC(=O)N[C@@](C)(C#N)C1CC1)c1ccc(F)cc1
InChIInChI=1S/C18H24FN3O/c1-12(2)17(13-4-8-15(19)9-5-13)21-10-16(23)22-18(3,11-20)14-6-7-14/h4-5,8-9,12,14,17,21H,6-7,10H2,1-3H3,(H,22,23)/p+1/t17-,18+/m1/s1
InChIKeyRUSCWMWVPJOTJQ-MSOLQXFVSA-O
XLogP1.89
TPSA69.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium with MolForge

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Related Compounds

N-(1-cyano-1-cyclopropylethyl)-2-[[1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]acetamide
CID 47070117
[2-(cyclopentylcarbamoylamino)-2-oxoethyl]-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133689
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-(4-fluorophenyl)piperidin-1-yl]acetamide
CID 97061567
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-[(R)-furan-2-yl(phenyl)methyl]azanium
CID 8755557
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9132199
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(2,3,4-trifluoroanilino)acetamide
CID 51862267
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[N-(2,2-dimethylpropyl)-4-fluoroanilino]acetamide
CID 97070755
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 9051298
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]acetamide
CID 94498516
2-[[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-methylamino]-N-(4-fluorophenyl)acetamide
CID 8004820
2-(benzhydrylamino)-N-[(1R)-1-cyano-1-cyclopropylethyl]acetamide
CID 7531377
2-(2-acetyl-5-fluoroanilino)-N-(1-cyano-1-cyclopropylethyl)acetamide
CID 86788068

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium?
The IUPAC name of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium (CID 9133831) is [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium.
What is the SMILES notation for [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium?
The canonical SMILES for [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium is CC(C)[C@@H]([NH2+]CC(=O)N[C@@](C)(C#N)C1CC1)c1ccc(F)cc1.
What is the InChIKey of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium?
The InChIKey is RUSCWMWVPJOTJQ-MSOLQXFVSA-O. The full InChI is InChI=1S/C18H24FN3O/c1-12(2)17(13-4-8-15(19)9-5-13)21-10-16(23)22-18(3,11-20)14-6-7-14/h4-5,8-9,12,14,17,21H,6-7,10H2,1-3H3,(H,22,23)/p+1/t17-,18+/m1/s1.
What are the key properties of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium?
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium has a molecular weight of 318.42 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium is sourced from PubChem (CID 9133831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).