N-(cyanomethyl)-2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]acetamide

C9H12F3N3O2 — CID 113247488

IUPACN-(cyanomethyl)-2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]acetamide
SMILESN#CCNC(=O)CN1CCC(O)(C(F)(F)F)C1
InChIInChI=1S/C9H12F3N3O2/c10-9(11,12)8(17)1-4-15(6-8)5-7(16)14-3-2-13/h17H,1,3-6H2,(H,14,16)
InChIKeyTWOPHQODEXWNDF-UHFFFAOYSA-N
MW251.21 g/mol
LogP-0.37
Rot. Bonds3

About N-(cyanomethyl)-2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]acetamide

N-(cyanomethyl)-2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]acetamide (PubChem CID 113247488) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]acetamide
PubChem CID113247488
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC NameN-(cyanomethyl)-2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]acetamide
SMILESN#CCNC(=O)CN1CCC(O)(C(F)(F)F)C1
InChIInChI=1S/C9H12F3N3O2/c10-9(11,12)8(17)1-4-15(6-8)5-7(16)14-3-2-13/h17H,1,3-6H2,(H,14,16)
InChIKeyTWOPHQODEXWNDF-UHFFFAOYSA-N
XLogP-0.37
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-2-one
CID 126978498
1-[2-(cyanomethylamino)-2-oxoethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984266
5-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]pentanenitrile
CID 86778545
N-(cyanomethyl)-2-[4-(cyanomethyl)piperazin-1-yl]acetamide
CID 55218311
N-carbamoyl-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]acetamide
CID 113341335
(3S)-1-(3-methoxypropyl)-3-(trifluoromethyl)pyrrolidin-3-ol
CID 97221959
N-(cyanomethyl)-2-(3-hydroxypiperidin-1-yl)acetamide
CID 62022097
N-(cyanomethyl)-2-(3-hydroxy-4-methylpyrrolidin-1-yl)acetamide
CID 130949306
3-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]propanenitrile
CID 126774942
1-(2-bromoethyl)-3-(trifluoromethyl)pyrrolidin-3-ol
CID 130524207
2-(3,3-difluoropyrrolidin-1-yl)-N-ethylacetamide
CID 130666924
1-[2-(3-methylbutylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710888

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]acetamide?
The IUPAC name of N-(cyanomethyl)-2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]acetamide (CID 113247488) is N-(cyanomethyl)-2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-(cyanomethyl)-2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]acetamide?
The canonical SMILES for N-(cyanomethyl)-2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]acetamide is N#CCNC(=O)CN1CCC(O)(C(F)(F)F)C1.
What is the InChIKey of N-(cyanomethyl)-2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]acetamide?
The InChIKey is TWOPHQODEXWNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c10-9(11,12)8(17)1-4-15(6-8)5-7(16)14-3-2-13/h17H,1,3-6H2,(H,14,16).
What are the key properties of N-(cyanomethyl)-2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]acetamide?
N-(cyanomethyl)-2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]acetamide has a molecular weight of 251.21 g/mol, XLogP of -0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 113247488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).