tert-butyl (5R)-5-[(R)-hydroxy-[3-(pyrrolidin-1-yldiazenyl)phenyl]methyl]-2,2-dimethylpyrrolidine-1-carboxylate

C22H34N4O3 — CID 164771704

IUPACtert-butyl (5R)-5-[(R)-hydroxy-[3-(pyrrolidin-1-yldiazenyl)phenyl]methyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]([C@H](O)c2cccc(/N=N/N3CCCC3)c2)CCC1(C)C
InChIInChI=1S/C22H34N4O3/c1-21(2,3)29-20(28)26-18(11-12-22(26,4)5)19(27)16-9-8-10-17(15-16)23-24-25-13-6-7-14-25/h8-10,15,18-19,27H,6-7,11-14H2,1-5H3/b24-23+/t18-,19-/m1/s1
InChIKeyLLAAKWJULFTUGC-VGNRAUNXSA-N
MW402.54 g/mol
LogP4.99
Rot. Bonds4

About tert-butyl (5R)-5-[(R)-hydroxy-[3-(pyrrolidin-1-yldiazenyl)phenyl]methyl]-2,2-dimethylpyrrolidine-1-carboxylate

tert-butyl (5R)-5-[(R)-hydroxy-[3-(pyrrolidin-1-yldiazenyl)phenyl]methyl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 164771704) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is tert-butyl (5R)-5-[(R)-hydroxy-[3-(pyrrolidin-1-yldiazenyl)phenyl]methyl]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-5-[(R)-hydroxy-[3-(pyrrolidin-1-yldiazenyl)phenyl]methyl]-2,2-dimethylpyrrolidine-1-carboxylate
PubChem CID164771704
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC Nametert-butyl (5R)-5-[(R)-hydroxy-[3-(pyrrolidin-1-yldiazenyl)phenyl]methyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]([C@H](O)c2cccc(/N=N/N3CCCC3)c2)CCC1(C)C
InChIInChI=1S/C22H34N4O3/c1-21(2,3)29-20(28)26-18(11-12-22(26,4)5)19(27)16-9-8-10-17(15-16)23-24-25-13-6-7-14-25/h8-10,15,18-19,27H,6-7,11-14H2,1-5H3/b24-23+/t18-,19-/m1/s1
InChIKeyLLAAKWJULFTUGC-VGNRAUNXSA-N
XLogP4.99
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

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CID 162391381
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(6R)-6-[(3-chlorophenyl)-hydroxymethyl]-2,2-dimethylpiperidine-1-carboxylic acid
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tert-butyl (4R)-4-[(S)-(2-fluorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylate
CID 155694899
tert-butyl (5R)-5-[2-(dibenzylamino)-3-hydroxy-3-phenylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 69335308
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2-phenylacetic acid
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CID 44555022

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-5-[(R)-hydroxy-[3-(pyrrolidin-1-yldiazenyl)phenyl]methyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (5R)-5-[(R)-hydroxy-[3-(pyrrolidin-1-yldiazenyl)phenyl]methyl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 164771704) is tert-butyl (5R)-5-[(R)-hydroxy-[3-(pyrrolidin-1-yldiazenyl)phenyl]methyl]-2,2-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (5R)-5-[(R)-hydroxy-[3-(pyrrolidin-1-yldiazenyl)phenyl]methyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (5R)-5-[(R)-hydroxy-[3-(pyrrolidin-1-yldiazenyl)phenyl]methyl]-2,2-dimethylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1[C@@H]([C@H](O)c2cccc(/N=N/N3CCCC3)c2)CCC1(C)C.
What is the InChIKey of tert-butyl (5R)-5-[(R)-hydroxy-[3-(pyrrolidin-1-yldiazenyl)phenyl]methyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The InChIKey is LLAAKWJULFTUGC-VGNRAUNXSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-21(2,3)29-20(28)26-18(11-12-22(26,4)5)19(27)16-9-8-10-17(15-16)23-24-25-13-6-7-14-25/h8-10,15,18-19,27H,6-7,11-14H2,1-5H3/b24-23+/t18-,19-/m1/s1.
What are the key properties of tert-butyl (5R)-5-[(R)-hydroxy-[3-(pyrrolidin-1-yldiazenyl)phenyl]methyl]-2,2-dimethylpyrrolidine-1-carboxylate?
tert-butyl (5R)-5-[(R)-hydroxy-[3-(pyrrolidin-1-yldiazenyl)phenyl]methyl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 402.54 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-5-[(R)-hydroxy-[3-(pyrrolidin-1-yldiazenyl)phenyl]methyl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 164771704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).