tert-butyl (3R)-3-[methyl-(5-phenylpyridazin-3-yl)carbamoyl]pyrrolidine-1-carboxylate

C21H26N4O3 — CID 130356629

IUPACtert-butyl (3R)-3-[methyl-(5-phenylpyridazin-3-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCN(C(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C1)c1cc(-c2ccccc2)cnn1
InChIInChI=1S/C21H26N4O3/c1-21(2,3)28-20(27)25-11-10-16(14-25)19(26)24(4)18-12-17(13-22-23-18)15-8-6-5-7-9-15/h5-9,12-13,16H,10-11,14H2,1-4H3/t16-/m1/s1
InChIKeyCOPOYNYYRUUVLQ-MRXNPFEDSA-N
MW382.46 g/mol
LogP3.36
Rot. Bonds3

About tert-butyl (3R)-3-[methyl-(5-phenylpyridazin-3-yl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[methyl-(5-phenylpyridazin-3-yl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 130356629) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is tert-butyl (3R)-3-[methyl-(5-phenylpyridazin-3-yl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[methyl-(5-phenylpyridazin-3-yl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID130356629
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Nametert-butyl (3R)-3-[methyl-(5-phenylpyridazin-3-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCN(C(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C1)c1cc(-c2ccccc2)cnn1
InChIInChI=1S/C21H26N4O3/c1-21(2,3)28-20(27)25-11-10-16(14-25)19(26)24(4)18-12-17(13-22-23-18)15-8-6-5-7-9-15/h5-9,12-13,16H,10-11,14H2,1-4H3/t16-/m1/s1
InChIKeyCOPOYNYYRUUVLQ-MRXNPFEDSA-N
XLogP3.36
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl 3-[cyanomethyl(pyridin-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 126832512
tert-butyl 3-(benzoylcarbamoyl)pyrrolidine-1-carboxylate
CID 169094514
magnesium;benzene;tert-butyl 3-benzoylpyrrolidine-1-carboxylate;tert-butyl 3-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;bromide
CID 162014227
tert-butyl 3-(3-phenylphenyl)piperidine-1-carboxylate
CID 155788326
tert-butyl 4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]piperidine-1-carboxylate
CID 60600812
tert-butyl 4-[methyl(1,3-thiazol-2-yl)carbamoyl]piperidine-1-carboxylate
CID 67032405
tert-butyl 3-[(4-phenylphenyl)methoxy]pyrrolidine-1-carboxylate
CID 68530859

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[methyl-(5-phenylpyridazin-3-yl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[methyl-(5-phenylpyridazin-3-yl)carbamoyl]pyrrolidine-1-carboxylate (CID 130356629) is tert-butyl (3R)-3-[methyl-(5-phenylpyridazin-3-yl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[methyl-(5-phenylpyridazin-3-yl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[methyl-(5-phenylpyridazin-3-yl)carbamoyl]pyrrolidine-1-carboxylate is CN(C(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C1)c1cc(-c2ccccc2)cnn1.
What is the InChIKey of tert-butyl (3R)-3-[methyl-(5-phenylpyridazin-3-yl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is COPOYNYYRUUVLQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-21(2,3)28-20(27)25-11-10-16(14-25)19(26)24(4)18-12-17(13-22-23-18)15-8-6-5-7-9-15/h5-9,12-13,16H,10-11,14H2,1-4H3/t16-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[methyl-(5-phenylpyridazin-3-yl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[methyl-(5-phenylpyridazin-3-yl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[methyl-(5-phenylpyridazin-3-yl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 130356629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).