N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-3-phenylazetidine-1-carboxamide

C16H20N4O — CID 122590629

IUPACN-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-3-phenylazetidine-1-carboxamide
SMILESCN(C(=O)N1CC(c2ccccc2)C1)[C@@H]1CCN(C#N)C1
InChIInChI=1S/C16H20N4O/c1-18(15-7-8-19(11-15)12-17)16(21)20-9-14(10-20)13-5-3-2-4-6-13/h2-6,14-15H,7-11H2,1H3/t15-/m1/s1
InChIKeyKPQGASUHICPWBI-OAHLLOKOSA-N
MW284.36 g/mol
LogP1.69
Rot. Bonds2

About N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-3-phenylazetidine-1-carboxamide

N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-3-phenylazetidine-1-carboxamide (PubChem CID 122590629) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-3-phenylazetidine-1-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-3-phenylazetidine-1-carboxamide
PubChem CID122590629
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC NameN-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-3-phenylazetidine-1-carboxamide
SMILESCN(C(=O)N1CC(c2ccccc2)C1)[C@@H]1CCN(C#N)C1
InChIInChI=1S/C16H20N4O/c1-18(15-7-8-19(11-15)12-17)16(21)20-9-14(10-20)13-5-3-2-4-6-13/h2-6,14-15H,7-11H2,1H3/t15-/m1/s1
InChIKeyKPQGASUHICPWBI-OAHLLOKOSA-N
XLogP1.69
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

US10343992, Example 5
CID 122590392
US10343992, Example 207
CID 122590561
N-((R)-1-cyanopyrrolidin-3-yl)-3-phenylpyrrolidine-1-carboxamide
CID 122590666
US10343992, Example 193
CID 122590925
US10738015, Example SC-44
CID 137407635
US10738015, Example SC-45
CID 137407671
US11390584, Example 5
CID 146656895
1,1-Diethyl-3-phenethyl-3-((1-phenethyl-3-pyrrolidinyl)methyl)urea
CID 207649
N-ethyl-3-[2-(3-methylphenyl)ethylcarbamoylamino]pyrrolidine-1-carboxamide
CID 71918175
(3S*,4R*)-3-{[(dimethylamino)sulfonyl]amino}-4-isopropyl-N-(2-phenylethyl)pyrrolidine-1-carboxamide
CID 72905741
(2S,3R)-2-benzyl-3-(dimethylamino)-N-propan-2-ylpyrrolidine-1-carboxamide
CID 97406735
(2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide
CID 97411829

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-3-phenylazetidine-1-carboxamide?
The IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-3-phenylazetidine-1-carboxamide (CID 122590629) is N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-3-phenylazetidine-1-carboxamide.
What is the SMILES notation for N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-3-phenylazetidine-1-carboxamide?
The canonical SMILES for N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-3-phenylazetidine-1-carboxamide is CN(C(=O)N1CC(c2ccccc2)C1)[C@@H]1CCN(C#N)C1.
What is the InChIKey of N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-3-phenylazetidine-1-carboxamide?
The InChIKey is KPQGASUHICPWBI-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H20N4O/c1-18(15-7-8-19(11-15)12-17)16(21)20-9-14(10-20)13-5-3-2-4-6-13/h2-6,14-15H,7-11H2,1H3/t15-/m1/s1.
What are the key properties of N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-3-phenylazetidine-1-carboxamide?
N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-3-phenylazetidine-1-carboxamide has a molecular weight of 284.36 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-3-phenylazetidine-1-carboxamide is sourced from PubChem (CID 122590629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).