N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-3-fluorocyclohexane-1-carboxamide

C15H24FN3O2 — CID 127054393

IUPACN-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-3-fluorocyclohexane-1-carboxamide
SMILESCC(C)C[C@H](NC(=O)C1CCCC(F)C1)C(=O)NCC#N
InChIInChI=1S/C15H24FN3O2/c1-10(2)8-13(15(21)18-7-6-17)19-14(20)11-4-3-5-12(16)9-11/h10-13H,3-5,7-9H2,1-2H3,(H,18,21)(H,19,20)/t11?,12?,13-/m0/s1
InChIKeyDLJBZWMVUGTHFH-BPCQOVAHSA-N
MW297.37 g/mol
LogP1.69
Rot. Bonds6

About N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-3-fluorocyclohexane-1-carboxamide

N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-3-fluorocyclohexane-1-carboxamide (PubChem CID 127054393) has the molecular formula C15H24FN3O2 and a molecular weight of 297.37 g/mol. Its IUPAC name is N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-3-fluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-3-fluorocyclohexane-1-carboxamide
PubChem CID127054393
Molecular FormulaC15H24FN3O2
Molecular Weight297.37 g/mol
Exact Mass297.19
IUPAC NameN-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-3-fluorocyclohexane-1-carboxamide
SMILESCC(C)C[C@H](NC(=O)C1CCCC(F)C1)C(=O)NCC#N
InChIInChI=1S/C15H24FN3O2/c1-10(2)8-13(15(21)18-7-6-17)19-14(20)11-4-3-5-12(16)9-11/h10-13H,3-5,7-9H2,1-2H3,(H,18,21)(H,19,20)/t11?,12?,13-/m0/s1
InChIKeyDLJBZWMVUGTHFH-BPCQOVAHSA-N
XLogP1.69
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.37
LogP ≤ 51.69
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)-4-methyl-1-oxopentan-2-yl]-3-fluorocyclohexane-1-carboxamide?
The IUPAC name of N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-3-fluorocyclohexane-1-carboxamide (CID 127054393) is N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-3-fluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-3-fluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-3-fluorocyclohexane-1-carboxamide is CC(C)C[C@H](NC(=O)C1CCCC(F)C1)C(=O)NCC#N.
What is the InChIKey of N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-3-fluorocyclohexane-1-carboxamide?
The InChIKey is DLJBZWMVUGTHFH-BPCQOVAHSA-N. The full InChI is InChI=1S/C15H24FN3O2/c1-10(2)8-13(15(21)18-7-6-17)19-14(20)11-4-3-5-12(16)9-11/h10-13H,3-5,7-9H2,1-2H3,(H,18,21)(H,19,20)/t11?,12?,13-/m0/s1.
What are the key properties of N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-3-fluorocyclohexane-1-carboxamide?
N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-3-fluorocyclohexane-1-carboxamide has a molecular weight of 297.37 g/mol, XLogP of 1.69, 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)-4-methyl-1-oxopentan-2-yl]-3-fluorocyclohexane-1-carboxamide is sourced from PubChem (CID 127054393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).