N-[(3R)-1-cyanopyrrolidin-3-yl]-4-fluorocyclohexa-1,5-diene-1-carboxamide

C12H14FN3O — CID 163590184

IUPACN-[(3R)-1-cyanopyrrolidin-3-yl]-4-fluorocyclohexa-1,5-diene-1-carboxamide
SMILESN#CN1CC[C@@H](NC(=O)C2=CCC(F)C=C2)C1
InChIInChI=1S/C12H14FN3O/c13-10-3-1-9(2-4-10)12(17)15-11-5-6-16(7-11)8-14/h1-3,10-11H,4-7H2,(H,15,17)/t10?,11-/m1/s1
InChIKeyGOWMIOXHNOGTFM-RRKGBCIJSA-N
MW235.26 g/mol
LogP0.88
Rot. Bonds2

About N-[(3R)-1-cyanopyrrolidin-3-yl]-4-fluorocyclohexa-1,5-diene-1-carboxamide

N-[(3R)-1-cyanopyrrolidin-3-yl]-4-fluorocyclohexa-1,5-diene-1-carboxamide (PubChem CID 163590184) has the molecular formula C12H14FN3O and a molecular weight of 235.26 g/mol. Its IUPAC name is N-[(3R)-1-cyanopyrrolidin-3-yl]-4-fluorocyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-cyanopyrrolidin-3-yl]-4-fluorocyclohexa-1,5-diene-1-carboxamide
PubChem CID163590184
Molecular FormulaC12H14FN3O
Molecular Weight235.26 g/mol
Exact Mass235.11
IUPAC NameN-[(3R)-1-cyanopyrrolidin-3-yl]-4-fluorocyclohexa-1,5-diene-1-carboxamide
SMILESN#CN1CC[C@@H](NC(=O)C2=CCC(F)C=C2)C1
InChIInChI=1S/C12H14FN3O/c13-10-3-1-9(2-4-10)12(17)15-11-5-6-16(7-11)8-14/h1-3,10-11H,4-7H2,(H,15,17)/t10?,11-/m1/s1
InChIKeyGOWMIOXHNOGTFM-RRKGBCIJSA-N
XLogP0.88
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-4-fluorocyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-4-fluorocyclohexa-1,5-diene-1-carboxamide (CID 163590184) is N-[(3R)-1-cyanopyrrolidin-3-yl]-4-fluorocyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for N-[(3R)-1-cyanopyrrolidin-3-yl]-4-fluorocyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for N-[(3R)-1-cyanopyrrolidin-3-yl]-4-fluorocyclohexa-1,5-diene-1-carboxamide is N#CN1CC[C@@H](NC(=O)C2=CCC(F)C=C2)C1.
What is the InChIKey of N-[(3R)-1-cyanopyrrolidin-3-yl]-4-fluorocyclohexa-1,5-diene-1-carboxamide?
The InChIKey is GOWMIOXHNOGTFM-RRKGBCIJSA-N. The full InChI is InChI=1S/C12H14FN3O/c13-10-3-1-9(2-4-10)12(17)15-11-5-6-16(7-11)8-14/h1-3,10-11H,4-7H2,(H,15,17)/t10?,11-/m1/s1.
What are the key properties of N-[(3R)-1-cyanopyrrolidin-3-yl]-4-fluorocyclohexa-1,5-diene-1-carboxamide?
N-[(3R)-1-cyanopyrrolidin-3-yl]-4-fluorocyclohexa-1,5-diene-1-carboxamide has a molecular weight of 235.26 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-cyanopyrrolidin-3-yl]-4-fluorocyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 163590184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).