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

C15H17ClN4O — CID 122590645

IUPAC3-(4-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]azetidine-1-carboxamide
SMILESN#CN1CC[C@@H](NC(=O)N2CC(c3ccc(Cl)cc3)C2)C1
InChIInChI=1S/C15H17ClN4O/c16-13-3-1-11(2-4-13)12-7-20(8-12)15(21)18-14-5-6-19(9-14)10-17/h1-4,12,14H,5-9H2,(H,18,21)/t14-/m1/s1
InChIKeyZSPMQFBHTJEIDE-CQSZACIVSA-N
MW304.78 g/mol
LogP2.00
Rot. Bonds2

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

3-(4-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]azetidine-1-carboxamide (PubChem CID 122590645) has the molecular formula C15H17ClN4O and a molecular weight of 304.78 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]azetidine-1-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]azetidine-1-carboxamide
PubChem CID122590645
Molecular FormulaC15H17ClN4O
Molecular Weight304.78 g/mol
Exact Mass304.11
IUPAC Name3-(4-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]azetidine-1-carboxamide
SMILESN#CN1CC[C@@H](NC(=O)N2CC(c3ccc(Cl)cc3)C2)C1
InChIInChI=1S/C15H17ClN4O/c16-13-3-1-11(2-4-13)12-7-20(8-12)15(21)18-14-5-6-19(9-14)10-17/h1-4,12,14H,5-9H2,(H,18,21)/t14-/m1/s1
InChIKeyZSPMQFBHTJEIDE-CQSZACIVSA-N
XLogP2.00
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Imidazolidinone, 1-((4-chlorophenyl)methyl)-
CID 5076481
(3R,4S)-3-amino-4-(2,4-dichlorophenyl)-N-ethylpyrrolidine-1-carboxamide
CID 23647089
(3R,4S)-3-amino-4-(2,4-dichlorophenyl)-N-ethyl-N-methylpyrrolidine-1-carboxamide
CID 23647091
3-amino-4-(2,4-dichlorophenyl)-N-ethylpyrrolidine-1-carboxamide
CID 44440629
3-amino-4-(2,4-dichlorophenyl)-N-ethyl-N-methylpyrrolidine-1-carboxamide
CID 44440630
US10343992, Example 5
CID 122590392
US10343992, Example 192
CID 122590671
US11390584, Example 5
CID 146656895
5-(4-Chlorophenyl)-1-methyl-4,5-dihydro-1H-imidazol-2-ol
CID 60459
2-(4-chlorophenyl)-N-isopropyl-1-pyrrolidinecarboxamide
CID 45924678
2-(4-chlorophenyl)-N-propylpyrrolidine-1-carboxamide
CID 45924731
2-(4-chlorophenyl)-N-(2-methylpropyl)pyrrolidine-1-carboxamide
CID 47238401

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]azetidine-1-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]azetidine-1-carboxamide (CID 122590645) is 3-(4-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]azetidine-1-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]azetidine-1-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]azetidine-1-carboxamide is N#CN1CC[C@@H](NC(=O)N2CC(c3ccc(Cl)cc3)C2)C1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]azetidine-1-carboxamide?
The InChIKey is ZSPMQFBHTJEIDE-CQSZACIVSA-N. The full InChI is InChI=1S/C15H17ClN4O/c16-13-3-1-11(2-4-13)12-7-20(8-12)15(21)18-14-5-6-19(9-14)10-17/h1-4,12,14H,5-9H2,(H,18,21)/t14-/m1/s1.
What are the key properties of 3-(4-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]azetidine-1-carboxamide?
3-(4-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]azetidine-1-carboxamide has a molecular weight of 304.78 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]azetidine-1-carboxamide is sourced from PubChem (CID 122590645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).