N-(1-cyanopyrrolidin-3-yl)-3-methoxy-3-phenylazetidine-1-carboxamide

C16H20N4O2 — CID 122590683

IUPACN-(1-cyanopyrrolidin-3-yl)-3-methoxy-3-phenylazetidine-1-carboxamide
SMILESCOC1(c2ccccc2)CN(C(=O)NC2CCN(C#N)C2)C1
InChIInChI=1S/C16H20N4O2/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/h2-6,14H,7-11H2,1H3,(H,18,21)
InChIKeyCBUQPKTTXQIPEI-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.11
Rot. Bonds3

About N-(1-cyanopyrrolidin-3-yl)-3-methoxy-3-phenylazetidine-1-carboxamide

N-(1-cyanopyrrolidin-3-yl)-3-methoxy-3-phenylazetidine-1-carboxamide (PubChem CID 122590683) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is N-(1-cyanopyrrolidin-3-yl)-3-methoxy-3-phenylazetidine-1-carboxamide.

Molecular Properties

Compound NameN-(1-cyanopyrrolidin-3-yl)-3-methoxy-3-phenylazetidine-1-carboxamide
PubChem CID122590683
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC NameN-(1-cyanopyrrolidin-3-yl)-3-methoxy-3-phenylazetidine-1-carboxamide
SMILESCOC1(c2ccccc2)CN(C(=O)NC2CCN(C#N)C2)C1
InChIInChI=1S/C16H20N4O2/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/h2-6,14H,7-11H2,1H3,(H,18,21)
InChIKeyCBUQPKTTXQIPEI-UHFFFAOYSA-N
XLogP1.11
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 ≤ 51.11
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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Related Compounds

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
N-[(3R)-1-cyanopyrrolidin-3-yl]-3-phenylpyrrolidine-1-carboxamide
CID 122590666
N-(1-cyanopyrrolidin-3-yl)-2-phenylmorpholine-4-carboxamide
CID 134363678
(1-cyanopyrrolidin-3-yl)carbamic acid
CID 91325257
4-[(3-methoxy-3-phenylazetidine-1-carbonyl)amino]butanoic acid
CID 122022389
N-(1-cyanopyrrolidin-3-yl)-5-phenylpyrimidine-2-carboxamide
CID 122590469
N-(5-cyano-6-methyl-3-pyridinyl)-3-methoxy-3-phenylazetidine-1-carboxamide
CID 155954668
N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(5-methyl-1H-pyrazol-4-yl)pyrrolidine-1-carboxamide
CID 139451895
N-(1-cyanopyrrolidin-3-yl)-3-phenyl-1H-pyrazole-5-carboxamide
CID 122590866
N-(1-cyanopyrrolidin-3-yl)-1-phenylpyrazole-3-carboxamide
CID 134363588
1-(4-methoxy-4-phenylpiperidin-1-yl)ethanone
CID 126758606
3-ethyl-N-[1-[(1R,2R)-2-hydroxycyclohexyl]piperidin-4-yl]-3-phenylazetidine-1-carboxamide
CID 129348053

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopyrrolidin-3-yl)-3-methoxy-3-phenylazetidine-1-carboxamide?
The IUPAC name of N-(1-cyanopyrrolidin-3-yl)-3-methoxy-3-phenylazetidine-1-carboxamide (CID 122590683) is N-(1-cyanopyrrolidin-3-yl)-3-methoxy-3-phenylazetidine-1-carboxamide.
What is the SMILES notation for N-(1-cyanopyrrolidin-3-yl)-3-methoxy-3-phenylazetidine-1-carboxamide?
The canonical SMILES for N-(1-cyanopyrrolidin-3-yl)-3-methoxy-3-phenylazetidine-1-carboxamide is COC1(c2ccccc2)CN(C(=O)NC2CCN(C#N)C2)C1.
What is the InChIKey of N-(1-cyanopyrrolidin-3-yl)-3-methoxy-3-phenylazetidine-1-carboxamide?
The InChIKey is CBUQPKTTXQIPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/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/h2-6,14H,7-11H2,1H3,(H,18,21).
What are the key properties of N-(1-cyanopyrrolidin-3-yl)-3-methoxy-3-phenylazetidine-1-carboxamide?
N-(1-cyanopyrrolidin-3-yl)-3-methoxy-3-phenylazetidine-1-carboxamide has a molecular weight of 300.36 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopyrrolidin-3-yl)-3-methoxy-3-phenylazetidine-1-carboxamide is sourced from PubChem (CID 122590683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).