(Z)-[tert-butyl(methyl)amino]-[(3R)-1-[(3-isocyanophenyl)carbamoyl]pyrrolidin-3-yl]oxyimino-oxidoazanium

C17H24N6O3 — CID 140620091

IUPAC(Z)-[tert-butyl(methyl)amino]-[(3R)-1-[(3-isocyanophenyl)carbamoyl]pyrrolidin-3-yl]oxyimino-oxidoazanium
SMILES[C-]#[N+]c1cccc(NC(=O)N2CC[C@@H](O/N=[N+](\[O-])N(C)C(C)(C)C)C2)c1
InChIInChI=1S/C17H24N6O3/c1-17(2,3)21(5)23(25)20-26-15-9-10-22(12-15)16(24)19-14-8-6-7-13(11-14)18-4/h6-8,11,15H,9-10,12H2,1-3,5H3,(H,19,24)/b23-20-/t15-/m1/s1
InChIKeyOJAUKEUNXYRNBA-LYLVPTPKSA-N
MW360.42 g/mol
LogP3.38
Rot. Bonds4

About (Z)-[tert-butyl(methyl)amino]-[(3R)-1-[(3-isocyanophenyl)carbamoyl]pyrrolidin-3-yl]oxyimino-oxidoazanium

(Z)-[tert-butyl(methyl)amino]-[(3R)-1-[(3-isocyanophenyl)carbamoyl]pyrrolidin-3-yl]oxyimino-oxidoazanium (PubChem CID 140620091) has the molecular formula C17H24N6O3 and a molecular weight of 360.42 g/mol. Its IUPAC name is (Z)-[tert-butyl(methyl)amino]-[(3R)-1-[(3-isocyanophenyl)carbamoyl]pyrrolidin-3-yl]oxyimino-oxidoazanium.

Molecular Properties

Compound Name(Z)-[tert-butyl(methyl)amino]-[(3R)-1-[(3-isocyanophenyl)carbamoyl]pyrrolidin-3-yl]oxyimino-oxidoazanium
PubChem CID140620091
Molecular FormulaC17H24N6O3
Molecular Weight360.42 g/mol
Exact Mass360.19
IUPAC Name(Z)-[tert-butyl(methyl)amino]-[(3R)-1-[(3-isocyanophenyl)carbamoyl]pyrrolidin-3-yl]oxyimino-oxidoazanium
SMILES[C-]#[N+]c1cccc(NC(=O)N2CC[C@@H](O/N=[N+](\[O-])N(C)C(C)(C)C)C2)c1
InChIInChI=1S/C17H24N6O3/c1-17(2,3)21(5)23(25)20-26-15-9-10-22(12-15)16(24)19-14-8-6-7-13(11-14)18-4/h6-8,11,15H,9-10,12H2,1-3,5H3,(H,19,24)/b23-20-/t15-/m1/s1
InChIKeyOJAUKEUNXYRNBA-LYLVPTPKSA-N
XLogP3.38
TPSA87.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-methoxyphenyl)-3-(6-methoxypyridazin-3-yl)oxypyrrolidine-1-carboxamide
CID 90639316
(3R,4S)-4-tert-butyl-3-hydroxy-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 97261232
4-tert-butyl-3-hydroxy-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 75449592
3-hydroxy-N-(3-methoxyphenyl)-4-methylpiperidine-1-carboxamide
CID 103896298
(3R)-N-(3-chloro-4-fluorophenyl)-3-(dimethylamino)pyrrolidine-1-carboxamide
CID 140894275
3-(3-fluorophenoxy)-N-[3-(methylcarbamoyl)phenyl]pyrrolidine-1-carboxamide
CID 136530045
N-(3-chlorophenyl)-4-methylpiperidine-1-carboxamide
CID 707662
N-(3-acetylphenyl)-3-hydroxy-4-methylpiperidine-1-carboxamide
CID 103896288
(3R)-3-hydroxy-N-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 63362733
4-methoxy-N-[3-(2-methoxypropanoylamino)phenyl]piperidine-1-carboxamide
CID 48643522
2-[1-[(3,4-dimethylphenyl)carbamoyl]pyrrolidin-3-yl]oxy-N,N-dimethylpyridine-3-carboxamide
CID 91913963
(3R)-3-(2-methoxyethoxy)-N-(3-thiophen-2-ylphenyl)pyrrolidine-1-carboxamide
CID 99830067

Frequently Asked Questions

What is the IUPAC name of (Z)-[tert-butyl(methyl)amino]-[(3R)-1-[(3-isocyanophenyl)carbamoyl]pyrrolidin-3-yl]oxyimino-oxidoazanium?
The IUPAC name of (Z)-[tert-butyl(methyl)amino]-[(3R)-1-[(3-isocyanophenyl)carbamoyl]pyrrolidin-3-yl]oxyimino-oxidoazanium (CID 140620091) is (Z)-[tert-butyl(methyl)amino]-[(3R)-1-[(3-isocyanophenyl)carbamoyl]pyrrolidin-3-yl]oxyimino-oxidoazanium.
What is the SMILES notation for (Z)-[tert-butyl(methyl)amino]-[(3R)-1-[(3-isocyanophenyl)carbamoyl]pyrrolidin-3-yl]oxyimino-oxidoazanium?
The canonical SMILES for (Z)-[tert-butyl(methyl)amino]-[(3R)-1-[(3-isocyanophenyl)carbamoyl]pyrrolidin-3-yl]oxyimino-oxidoazanium is [C-]#[N+]c1cccc(NC(=O)N2CC[C@@H](O/N=[N+](\[O-])N(C)C(C)(C)C)C2)c1.
What is the InChIKey of (Z)-[tert-butyl(methyl)amino]-[(3R)-1-[(3-isocyanophenyl)carbamoyl]pyrrolidin-3-yl]oxyimino-oxidoazanium?
The InChIKey is OJAUKEUNXYRNBA-LYLVPTPKSA-N. The full InChI is InChI=1S/C17H24N6O3/c1-17(2,3)21(5)23(25)20-26-15-9-10-22(12-15)16(24)19-14-8-6-7-13(11-14)18-4/h6-8,11,15H,9-10,12H2,1-3,5H3,(H,19,24)/b23-20-/t15-/m1/s1.
What are the key properties of (Z)-[tert-butyl(methyl)amino]-[(3R)-1-[(3-isocyanophenyl)carbamoyl]pyrrolidin-3-yl]oxyimino-oxidoazanium?
(Z)-[tert-butyl(methyl)amino]-[(3R)-1-[(3-isocyanophenyl)carbamoyl]pyrrolidin-3-yl]oxyimino-oxidoazanium has a molecular weight of 360.42 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[tert-butyl(methyl)amino]-[(3R)-1-[(3-isocyanophenyl)carbamoyl]pyrrolidin-3-yl]oxyimino-oxidoazanium is sourced from PubChem (CID 140620091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).