N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(4-methoxyphenyl)azetidine-1-carboxamide

C16H20N4O2 — CID 122590533

IUPACN-[(3R)-1-cyanopyrrolidin-3-yl]-3-(4-methoxyphenyl)azetidine-1-carboxamide
SMILESCOc1ccc(C2CN(C(=O)N[C@@H]3CCN(C#N)C3)C2)cc1
InChIInChI=1S/C16H20N4O2/c1-22-15-4-2-12(3-5-15)13-8-20(9-13)16(21)18-14-6-7-19(10-14)11-17/h2-5,13-14H,6-10H2,1H3,(H,18,21)/t14-/m1/s1
InChIKeyHRRKEFUZNGSJAZ-CQSZACIVSA-N
MW300.36 g/mol
LogP1.36
Rot. Bonds3

About N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(4-methoxyphenyl)azetidine-1-carboxamide

N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(4-methoxyphenyl)azetidine-1-carboxamide (PubChem CID 122590533) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(4-methoxyphenyl)azetidine-1-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-cyanopyrrolidin-3-yl]-3-(4-methoxyphenyl)azetidine-1-carboxamide
PubChem CID122590533
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC NameN-[(3R)-1-cyanopyrrolidin-3-yl]-3-(4-methoxyphenyl)azetidine-1-carboxamide
SMILESCOc1ccc(C2CN(C(=O)N[C@@H]3CCN(C#N)C3)C2)cc1
InChIInChI=1S/C16H20N4O2/c1-22-15-4-2-12(3-5-15)13-8-20(9-13)16(21)18-14-6-7-19(10-14)11-17/h2-5,13-14H,6-10H2,1H3,(H,18,21)/t14-/m1/s1
InChIKeyHRRKEFUZNGSJAZ-CQSZACIVSA-N
XLogP1.36
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-methoxyphenyl)azetidine-1-carboxamide?
The IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(4-methoxyphenyl)azetidine-1-carboxamide (CID 122590533) is N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(4-methoxyphenyl)azetidine-1-carboxamide.
What is the SMILES notation for N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(4-methoxyphenyl)azetidine-1-carboxamide?
The canonical SMILES for N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(4-methoxyphenyl)azetidine-1-carboxamide is COc1ccc(C2CN(C(=O)N[C@@H]3CCN(C#N)C3)C2)cc1.
What is the InChIKey of N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(4-methoxyphenyl)azetidine-1-carboxamide?
The InChIKey is HRRKEFUZNGSJAZ-CQSZACIVSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-22-15-4-2-12(3-5-15)13-8-20(9-13)16(21)18-14-6-7-19(10-14)11-17/h2-5,13-14H,6-10H2,1H3,(H,18,21)/t14-/m1/s1.
What are the key properties of N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(4-methoxyphenyl)azetidine-1-carboxamide?
N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(4-methoxyphenyl)azetidine-1-carboxamide has a molecular weight of 300.36 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(4-methoxyphenyl)azetidine-1-carboxamide is sourced from PubChem (CID 122590533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).