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

C32H40N8O3 — CID 158443838

IUPACN-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxy-3-phenylazetidine-1-carboxamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-3-phenylazetidine-1-carboxamide
SMILESCN(C(=O)N1CC(c2ccccc2)C1)[C@@H]1CCN(C#N)C1.COC1(c2ccccc2)CN(C(=O)N[C@@H]2CCN(C#N)C2)C1
InChIInChI=1S/C16H20N4O2.C16H20N4O/c1-22-16(13-5-3-2-4-6-13)10-20(11-16)15(21)18-14-7-8-19(9-14)12-17;1-18(15-7-8-19(11-15)12-17)16(21)20-9-14(10-20)13-5-3-2-4-6-13/h2-6,14H,7-11H2,1H3,(H,18,21);2-6,14-15H,7-11H2,1H3/t14-;15-/m11/s1
InChIKeyHDDJQMIPOCTUES-UBWXLAFLSA-N
MW584.73 g/mol
LogP2.80
Rot. Bonds5

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

N-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxy-3-phenylazetidine-1-carboxamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-3-phenylazetidine-1-carboxamide (PubChem CID 158443838) has the molecular formula C32H40N8O3 and a molecular weight of 584.73 g/mol. Its IUPAC name is N-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxy-3-phenylazetidine-1-carboxamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-3-phenylazetidine-1-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxy-3-phenylazetidine-1-carboxamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-3-phenylazetidine-1-carboxamide
PubChem CID158443838
Molecular FormulaC32H40N8O3
Molecular Weight584.73 g/mol
Exact Mass584.32
IUPAC NameN-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxy-3-phenylazetidine-1-carboxamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-3-phenylazetidine-1-carboxamide
SMILESCN(C(=O)N1CC(c2ccccc2)C1)[C@@H]1CCN(C#N)C1.COC1(c2ccccc2)CN(C(=O)N[C@@H]2CCN(C#N)C2)C1
InChIInChI=1S/C16H20N4O2.C16H20N4O/c1-22-16(13-5-3-2-4-6-13)10-20(11-16)15(21)18-14-7-8-19(9-14)12-17;1-18(15-7-8-19(11-15)12-17)16(21)20-9-14(10-20)13-5-3-2-4-6-13/h2-6,14H,7-11H2,1H3,(H,18,21);2-6,14-15H,7-11H2,1H3/t14-;15-/m11/s1
InChIKeyHDDJQMIPOCTUES-UBWXLAFLSA-N
XLogP2.80
TPSA119.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.73
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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]-3-methoxy-3-phenylazetidine-1-carboxamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-3-phenylazetidine-1-carboxamide?
The IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxy-3-phenylazetidine-1-carboxamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-3-phenylazetidine-1-carboxamide (CID 158443838) is N-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxy-3-phenylazetidine-1-carboxamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-3-phenylazetidine-1-carboxamide.
What is the SMILES notation for N-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxy-3-phenylazetidine-1-carboxamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-3-phenylazetidine-1-carboxamide?
The canonical SMILES for N-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxy-3-phenylazetidine-1-carboxamide;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.COC1(c2ccccc2)CN(C(=O)N[C@@H]2CCN(C#N)C2)C1.
What is the InChIKey of N-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxy-3-phenylazetidine-1-carboxamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-3-phenylazetidine-1-carboxamide?
The InChIKey is HDDJQMIPOCTUES-UBWXLAFLSA-N. The full InChI is InChI=1S/C16H20N4O2.C16H20N4O/c1-22-16(13-5-3-2-4-6-13)10-20(11-16)15(21)18-14-7-8-19(9-14)12-17;1-18(15-7-8-19(11-15)12-17)16(21)20-9-14(10-20)13-5-3-2-4-6-13/h2-6,14H,7-11H2,1H3,(H,18,21);2-6,14-15H,7-11H2,1H3/t14-;15-/m11/s1.
What are the key properties of N-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxy-3-phenylazetidine-1-carboxamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-3-phenylazetidine-1-carboxamide?
N-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxy-3-phenylazetidine-1-carboxamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-3-phenylazetidine-1-carboxamide has a molecular weight of 584.73 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxy-3-phenylazetidine-1-carboxamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-3-phenylazetidine-1-carboxamide is sourced from PubChem (CID 158443838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).