N-[(3R)-1-cyanopyrrolidin-3-yl]-4-fluorobenzamide

C12H12FN3O — CID 53322753

IUPACN-[(3R)-1-cyanopyrrolidin-3-yl]-4-fluorobenzamide
SMILESN#CN1CC[C@@H](NC(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C12H12FN3O/c13-10-3-1-9(2-4-10)12(17)15-11-5-6-16(7-11)8-14/h1-4,11H,5-7H2,(H,15,17)/t11-/m1/s1
InChIKeyMWHXRJQRAIXADX-LLVKDONJSA-N
MW233.25 g/mol
LogP1.11
Rot. Bonds2

About N-[(3R)-1-cyanopyrrolidin-3-yl]-4-fluorobenzamide

N-[(3R)-1-cyanopyrrolidin-3-yl]-4-fluorobenzamide (PubChem CID 53322753) has the molecular formula C12H12FN3O and a molecular weight of 233.25 g/mol. Its IUPAC name is N-[(3R)-1-cyanopyrrolidin-3-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(3R)-1-cyanopyrrolidin-3-yl]-4-fluorobenzamide
PubChem CID53322753
Molecular FormulaC12H12FN3O
Molecular Weight233.25 g/mol
Exact Mass233.10
IUPAC NameN-[(3R)-1-cyanopyrrolidin-3-yl]-4-fluorobenzamide
SMILESN#CN1CC[C@@H](NC(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C12H12FN3O/c13-10-3-1-9(2-4-10)12(17)15-11-5-6-16(7-11)8-14/h1-4,11H,5-7H2,(H,15,17)/t11-/m1/s1
InChIKeyMWHXRJQRAIXADX-LLVKDONJSA-N
XLogP1.11
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 51.11
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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Related Compounds

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CID 71475145
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CID 762654
(S)-N-(cyclobutylmethyl)-N-(pyrrolidin-3-yl)-2-(trifluoromethyl)benzamide
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N-Isopropylbenzamide
CID 79503
N-4-Piperidylbenzamide
CID 118120
N-{[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl}benzamide
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1-(2,6-Difluorobenzoyl)pyrrolidine
CID 588246
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CID 15657

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-4-fluorobenzamide?
The IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-4-fluorobenzamide (CID 53322753) is N-[(3R)-1-cyanopyrrolidin-3-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[(3R)-1-cyanopyrrolidin-3-yl]-4-fluorobenzamide?
The canonical SMILES for N-[(3R)-1-cyanopyrrolidin-3-yl]-4-fluorobenzamide is N#CN1CC[C@@H](NC(=O)c2ccc(F)cc2)C1.
What is the InChIKey of N-[(3R)-1-cyanopyrrolidin-3-yl]-4-fluorobenzamide?
The InChIKey is MWHXRJQRAIXADX-LLVKDONJSA-N. The full InChI is InChI=1S/C12H12FN3O/c13-10-3-1-9(2-4-10)12(17)15-11-5-6-16(7-11)8-14/h1-4,11H,5-7H2,(H,15,17)/t11-/m1/s1.
What are the key properties of N-[(3R)-1-cyanopyrrolidin-3-yl]-4-fluorobenzamide?
N-[(3R)-1-cyanopyrrolidin-3-yl]-4-fluorobenzamide has a molecular weight of 233.25 g/mol, XLogP of 1.11, 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-fluorobenzamide is sourced from PubChem (CID 53322753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).