N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-methyl-N-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]boronamidic acid

C16H24BFN6O2 — CID 59689238

IUPACN-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-methyl-N-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]boronamidic acid
SMILESCB(O)N(CC(=O)N1C[C@@H](F)C[C@H]1C#N)[C@@H]1CC[C@H](Cn2cncn2)C1
InChIInChI=1S/C16H24BFN6O2/c1-17(26)24(9-16(25)23-8-13(18)5-15(23)6-19)14-3-2-12(4-14)7-22-11-20-10-21-22/h10-15,26H,2-5,7-9H2,1H3/t12-,13-,14+,15-/m0/s1
InChIKeyNBJPSHOBHUDZSQ-XQLPTFJDSA-N
MW362.22 g/mol
LogP0.32
Rot. Bonds6

About N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-methyl-N-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]boronamidic acid

N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-methyl-N-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]boronamidic acid (PubChem CID 59689238) has the molecular formula C16H24BFN6O2 and a molecular weight of 362.22 g/mol. Its IUPAC name is N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-methyl-N-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]boronamidic acid.

Molecular Properties

Compound NameN-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-methyl-N-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]boronamidic acid
PubChem CID59689238
Molecular FormulaC16H24BFN6O2
Molecular Weight362.22 g/mol
Exact Mass362.20
IUPAC NameN-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-methyl-N-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]boronamidic acid
SMILESCB(O)N(CC(=O)N1C[C@@H](F)C[C@H]1C#N)[C@@H]1CC[C@H](Cn2cncn2)C1
InChIInChI=1S/C16H24BFN6O2/c1-17(26)24(9-16(25)23-8-13(18)5-15(23)6-19)14-3-2-12(4-14)7-22-11-20-10-21-22/h10-15,26H,2-5,7-9H2,1H3/t12-,13-,14+,15-/m0/s1
InChIKeyNBJPSHOBHUDZSQ-XQLPTFJDSA-N
XLogP0.32
TPSA98.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-methyl-N-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]boronamidic acid?
The IUPAC name of N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-methyl-N-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]boronamidic acid (CID 59689238) is N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-methyl-N-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]boronamidic acid.
What is the SMILES notation for N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-methyl-N-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]boronamidic acid?
The canonical SMILES for N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-methyl-N-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]boronamidic acid is CB(O)N(CC(=O)N1C[C@@H](F)C[C@H]1C#N)[C@@H]1CC[C@H](Cn2cncn2)C1.
What is the InChIKey of N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-methyl-N-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]boronamidic acid?
The InChIKey is NBJPSHOBHUDZSQ-XQLPTFJDSA-N. The full InChI is InChI=1S/C16H24BFN6O2/c1-17(26)24(9-16(25)23-8-13(18)5-15(23)6-19)14-3-2-12(4-14)7-22-11-20-10-21-22/h10-15,26H,2-5,7-9H2,1H3/t12-,13-,14+,15-/m0/s1.
What are the key properties of N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-methyl-N-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]boronamidic acid?
N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-methyl-N-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]boronamidic acid has a molecular weight of 362.22 g/mol, XLogP of 0.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-methyl-N-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]boronamidic acid is sourced from PubChem (CID 59689238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).