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

C15H17ClN4O — CID 122590671

IUPAC3-(3-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]azetidine-1-carboxamide
SMILESN#CN1CC[C@@H](NC(=O)N2CC(c3cccc(Cl)c3)C2)C1
InChIInChI=1S/C15H17ClN4O/c16-13-3-1-2-11(6-13)12-7-20(8-12)15(21)18-14-4-5-19(9-14)10-17/h1-3,6,12,14H,4-5,7-9H2,(H,18,21)/t14-/m1/s1
InChIKeyRUPJYXSXSNJTQC-CQSZACIVSA-N
MW304.78 g/mol
LogP2.00
Rot. Bonds2

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

3-(3-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]azetidine-1-carboxamide (PubChem CID 122590671) has the molecular formula C15H17ClN4O and a molecular weight of 304.78 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]azetidine-1-carboxamide.

Molecular Properties

Compound Name3-(3-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]azetidine-1-carboxamide
PubChem CID122590671
Molecular FormulaC15H17ClN4O
Molecular Weight304.78 g/mol
Exact Mass304.11
IUPAC Name3-(3-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]azetidine-1-carboxamide
SMILESN#CN1CC[C@@H](NC(=O)N2CC(c3cccc(Cl)c3)C2)C1
InChIInChI=1S/C15H17ClN4O/c16-13-3-1-2-11(6-13)12-7-20(8-12)15(21)18-14-4-5-19(9-14)10-17/h1-3,6,12,14H,4-5,7-9H2,(H,18,21)/t14-/m1/s1
InChIKeyRUPJYXSXSNJTQC-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

1-(3-Chlorobenzyl)imidazolidin-2-one
CID 3235606
(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 191
CID 122590645
US11390584, Example 5
CID 146656895
7-[2-(3-Chlorophenyl)propyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 86817962
(3S)-3-amino-N-[2-(3-chlorophenyl)ethyl]-1-piperidinecarboxamide hydrochloride
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(3S)-3-acetamido-N-[2-(3-chlorophenyl)ethyl]pyrrolidine-1-carboxamide
CID 126422746
3-(5-chloro-2-fluorophenyl)-N-methyl-N-[(3R)-pyrrolidin-3-yl]-2,5-dihydropyrrole-1-carboxamide
CID 68899600

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]azetidine-1-carboxamide?
The IUPAC name of 3-(3-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]azetidine-1-carboxamide (CID 122590671) is 3-(3-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]azetidine-1-carboxamide.
What is the SMILES notation for 3-(3-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]azetidine-1-carboxamide?
The canonical SMILES for 3-(3-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]azetidine-1-carboxamide is N#CN1CC[C@@H](NC(=O)N2CC(c3cccc(Cl)c3)C2)C1.
What is the InChIKey of 3-(3-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]azetidine-1-carboxamide?
The InChIKey is RUPJYXSXSNJTQC-CQSZACIVSA-N. The full InChI is InChI=1S/C15H17ClN4O/c16-13-3-1-2-11(6-13)12-7-20(8-12)15(21)18-14-4-5-19(9-14)10-17/h1-3,6,12,14H,4-5,7-9H2,(H,18,21)/t14-/m1/s1.
What are the key properties of 3-(3-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]azetidine-1-carboxamide?
3-(3-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-(3-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]azetidine-1-carboxamide is sourced from PubChem (CID 122590671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).