N-[(2S)-1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide

C15H18FN3O2 — CID 127054385

IUPACN-[(2S)-1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide
SMILESCCC(C)[C@H](NC(=O)c1ccccc1F)C(=O)NCC#N
InChIInChI=1S/C15H18FN3O2/c1-3-10(2)13(15(21)18-9-8-17)19-14(20)11-6-4-5-7-12(11)16/h4-7,10,13H,3,9H2,1-2H3,(H,18,21)(H,19,20)/t10?,13-/m0/s1
InChIKeySFLZODYCARMWKQ-HQVZTVAUSA-N
MW291.33 g/mol
LogP1.61
Rot. Bonds6

About N-[(2S)-1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide

N-[(2S)-1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide (PubChem CID 127054385) has the molecular formula C15H18FN3O2 and a molecular weight of 291.33 g/mol. Its IUPAC name is N-[(2S)-1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide
PubChem CID127054385
Molecular FormulaC15H18FN3O2
Molecular Weight291.33 g/mol
Exact Mass291.14
IUPAC NameN-[(2S)-1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide
SMILESCCC(C)[C@H](NC(=O)c1ccccc1F)C(=O)NCC#N
InChIInChI=1S/C15H18FN3O2/c1-3-10(2)13(15(21)18-9-8-17)19-14(20)11-6-4-5-7-12(11)16/h4-7,10,13H,3,9H2,1-2H3,(H,18,21)(H,19,20)/t10?,13-/m0/s1
InChIKeySFLZODYCARMWKQ-HQVZTVAUSA-N
XLogP1.61
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[(2S)-1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide (CID 127054385) is N-[(2S)-1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[(2S)-1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[(2S)-1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide is CCC(C)[C@H](NC(=O)c1ccccc1F)C(=O)NCC#N.
What is the InChIKey of N-[(2S)-1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide?
The InChIKey is SFLZODYCARMWKQ-HQVZTVAUSA-N. The full InChI is InChI=1S/C15H18FN3O2/c1-3-10(2)13(15(21)18-9-8-17)19-14(20)11-6-4-5-7-12(11)16/h4-7,10,13H,3,9H2,1-2H3,(H,18,21)(H,19,20)/t10?,13-/m0/s1.
What are the key properties of N-[(2S)-1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide?
N-[(2S)-1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide has a molecular weight of 291.33 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 127054385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).