molecular hydrogen;(3R)-3-[(3-phenylazetidin-1-yl)methoxymethylamino]pyrrolidine-1-carbonitrile

C16H24N4O — CID 145162218

IUPACmolecular hydrogen;(3R)-3-[(3-phenylazetidin-1-yl)methoxymethylamino]pyrrolidine-1-carbonitrile
SMILESN#CN1CC[C@@H](NCOCN2CC(c3ccccc3)C2)C1.[H][H]
InChIInChI=1S/C16H22N4O.H2/c17-11-19-7-6-16(10-19)18-12-21-13-20-8-15(9-20)14-4-2-1-3-5-14;/h1-5,15-16,18H,6-10,12-13H2;1H/t16-;/m1./s1
InChIKeyWUHIXYIMAMRCIJ-PKLMIRHRSA-N
MW288.39 g/mol
LogP1.41
Rot. Bonds6

About molecular hydrogen;(3R)-3-[(3-phenylazetidin-1-yl)methoxymethylamino]pyrrolidine-1-carbonitrile

molecular hydrogen;(3R)-3-[(3-phenylazetidin-1-yl)methoxymethylamino]pyrrolidine-1-carbonitrile (PubChem CID 145162218) has the molecular formula C16H24N4O and a molecular weight of 288.39 g/mol. Its IUPAC name is molecular hydrogen;(3R)-3-[(3-phenylazetidin-1-yl)methoxymethylamino]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Namemolecular hydrogen;(3R)-3-[(3-phenylazetidin-1-yl)methoxymethylamino]pyrrolidine-1-carbonitrile
PubChem CID145162218
Molecular FormulaC16H24N4O
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Namemolecular hydrogen;(3R)-3-[(3-phenylazetidin-1-yl)methoxymethylamino]pyrrolidine-1-carbonitrile
SMILESN#CN1CC[C@@H](NCOCN2CC(c3ccccc3)C2)C1.[H][H]
InChIInChI=1S/C16H22N4O.H2/c17-11-19-7-6-16(10-19)18-12-21-13-20-8-15(9-20)14-4-2-1-3-5-14;/h1-5,15-16,18H,6-10,12-13H2;1H/t16-;/m1./s1
InChIKeyWUHIXYIMAMRCIJ-PKLMIRHRSA-N
XLogP1.41
TPSA51.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;(3R)-3-[(3-phenylazetidin-1-yl)methoxymethylamino]pyrrolidine-1-carbonitrile?
The IUPAC name of molecular hydrogen;(3R)-3-[(3-phenylazetidin-1-yl)methoxymethylamino]pyrrolidine-1-carbonitrile (CID 145162218) is molecular hydrogen;(3R)-3-[(3-phenylazetidin-1-yl)methoxymethylamino]pyrrolidine-1-carbonitrile.
What is the SMILES notation for molecular hydrogen;(3R)-3-[(3-phenylazetidin-1-yl)methoxymethylamino]pyrrolidine-1-carbonitrile?
The canonical SMILES for molecular hydrogen;(3R)-3-[(3-phenylazetidin-1-yl)methoxymethylamino]pyrrolidine-1-carbonitrile is N#CN1CC[C@@H](NCOCN2CC(c3ccccc3)C2)C1.[H][H].
What is the InChIKey of molecular hydrogen;(3R)-3-[(3-phenylazetidin-1-yl)methoxymethylamino]pyrrolidine-1-carbonitrile?
The InChIKey is WUHIXYIMAMRCIJ-PKLMIRHRSA-N. The full InChI is InChI=1S/C16H22N4O.H2/c17-11-19-7-6-16(10-19)18-12-21-13-20-8-15(9-20)14-4-2-1-3-5-14;/h1-5,15-16,18H,6-10,12-13H2;1H/t16-;/m1./s1.
What are the key properties of molecular hydrogen;(3R)-3-[(3-phenylazetidin-1-yl)methoxymethylamino]pyrrolidine-1-carbonitrile?
molecular hydrogen;(3R)-3-[(3-phenylazetidin-1-yl)methoxymethylamino]pyrrolidine-1-carbonitrile has a molecular weight of 288.39 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;(3R)-3-[(3-phenylazetidin-1-yl)methoxymethylamino]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 145162218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).