tert-butyl (2S)-2-[(4-phenyldiazenylphenyl)carbamoyl]pyrrolidine-1-carboxylate

C22H26N4O3 — CID 11101307

IUPACtert-butyl (2S)-2-[(4-phenyldiazenylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C22H26N4O3/c1-22(2,3)29-21(28)26-15-7-10-19(26)20(27)23-16-11-13-18(14-12-16)25-24-17-8-5-4-6-9-17/h4-6,8-9,11-14,19H,7,10,15H2,1-3H3,(H,23,27)/b25-24+/t19-/m0/s1
InChIKeyWNOYWZSWPBYABO-ZFZZVZNFSA-N
MW394.48 g/mol
LogP5.44
Rot. Bonds4

About tert-butyl (2S)-2-[(4-phenyldiazenylphenyl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(4-phenyldiazenylphenyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 11101307) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(4-phenyldiazenylphenyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(4-phenyldiazenylphenyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID11101307
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Nametert-butyl (2S)-2-[(4-phenyldiazenylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C22H26N4O3/c1-22(2,3)29-21(28)26-15-7-10-19(26)20(27)23-16-11-13-18(14-12-16)25-24-17-8-5-4-6-9-17/h4-6,8-9,11-14,19H,7,10,15H2,1-3H3,(H,23,27)/b25-24+/t19-/m0/s1
InChIKeyWNOYWZSWPBYABO-ZFZZVZNFSA-N
XLogP5.44
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.48
LogP ≤ 55.44
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

tert-butyl (2S)-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 70174711
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CID 52774591
tert-butyl (2R)-2-[[4-(2-phenylethynyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 143190861
tert-butyl (2R)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797689
tert-butyl 2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876068
tert-butyl (2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 11937062
tert-butyl (2R)-2-[(4-carbamoylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 8023967
tert-butyl (2S)-2-[[4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 172641100
1-(2-methylpropanoyl)-N-(4-phenyldiazenylphenyl)pyrrolidine-2-carboxamide
CID 60527303
tert-butyl 2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 68805308
tert-butyl (2S)-2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11922845
tert-butyl 2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 155819065

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(4-phenyldiazenylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(4-phenyldiazenylphenyl)carbamoyl]pyrrolidine-1-carboxylate (CID 11101307) is tert-butyl (2S)-2-[(4-phenyldiazenylphenyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(4-phenyldiazenylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(4-phenyldiazenylphenyl)carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccc(/N=N/c2ccccc2)cc1.
What is the InChIKey of tert-butyl (2S)-2-[(4-phenyldiazenylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is WNOYWZSWPBYABO-ZFZZVZNFSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-22(2,3)29-21(28)26-15-7-10-19(26)20(27)23-16-11-13-18(14-12-16)25-24-17-8-5-4-6-9-17/h4-6,8-9,11-14,19H,7,10,15H2,1-3H3,(H,23,27)/b25-24+/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(4-phenyldiazenylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(4-phenyldiazenylphenyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 394.48 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(4-phenyldiazenylphenyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 11101307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).