tert-butyl (3R)-3-[[5-chloro-2-hydrazinyl-6-(4-methylphenyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate

C22H29ClN4O3 — CID 118652671

IUPACtert-butyl (3R)-3-[[5-chloro-2-hydrazinyl-6-(4-methylphenyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(-c2nc(NN)c(OC[C@@H]3CCN(C(=O)OC(C)(C)C)C3)cc2Cl)cc1
InChIInChI=1S/C22H29ClN4O3/c1-14-5-7-16(8-6-14)19-17(23)11-18(20(25-19)26-24)29-13-15-9-10-27(12-15)21(28)30-22(2,3)4/h5-8,11,15H,9-10,12-13,24H2,1-4H3,(H,25,26)/t15-/m1/s1
InChIKeyIIXSAMNZSNYCHL-OAHLLOKOSA-N
MW432.95 g/mol
LogP4.63
Rot. Bonds5

About tert-butyl (3R)-3-[[5-chloro-2-hydrazinyl-6-(4-methylphenyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[5-chloro-2-hydrazinyl-6-(4-methylphenyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 118652671) has the molecular formula C22H29ClN4O3 and a molecular weight of 432.95 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[5-chloro-2-hydrazinyl-6-(4-methylphenyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[5-chloro-2-hydrazinyl-6-(4-methylphenyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
PubChem CID118652671
Molecular FormulaC22H29ClN4O3
Molecular Weight432.95 g/mol
Exact Mass432.19
IUPAC Nametert-butyl (3R)-3-[[5-chloro-2-hydrazinyl-6-(4-methylphenyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(-c2nc(NN)c(OC[C@@H]3CCN(C(=O)OC(C)(C)C)C3)cc2Cl)cc1
InChIInChI=1S/C22H29ClN4O3/c1-14-5-7-16(8-6-14)19-17(23)11-18(20(25-19)26-24)29-13-15-9-10-27(12-15)21(28)30-22(2,3)4/h5-8,11,15H,9-10,12-13,24H2,1-4H3,(H,25,26)/t15-/m1/s1
InChIKeyIIXSAMNZSNYCHL-OAHLLOKOSA-N
XLogP4.63
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[5-chloro-2-hydrazinyl-6-(4-methylphenyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[5-chloro-2-hydrazinyl-6-(4-methylphenyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate (CID 118652671) is tert-butyl (3R)-3-[[5-chloro-2-hydrazinyl-6-(4-methylphenyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[5-chloro-2-hydrazinyl-6-(4-methylphenyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[5-chloro-2-hydrazinyl-6-(4-methylphenyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate is Cc1ccc(-c2nc(NN)c(OC[C@@H]3CCN(C(=O)OC(C)(C)C)C3)cc2Cl)cc1.
What is the InChIKey of tert-butyl (3R)-3-[[5-chloro-2-hydrazinyl-6-(4-methylphenyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is IIXSAMNZSNYCHL-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H29ClN4O3/c1-14-5-7-16(8-6-14)19-17(23)11-18(20(25-19)26-24)29-13-15-9-10-27(12-15)21(28)30-22(2,3)4/h5-8,11,15H,9-10,12-13,24H2,1-4H3,(H,25,26)/t15-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[5-chloro-2-hydrazinyl-6-(4-methylphenyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[[5-chloro-2-hydrazinyl-6-(4-methylphenyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 432.95 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[5-chloro-2-hydrazinyl-6-(4-methylphenyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118652671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).