tert-butyl 3-[(4-azidobenzoyl)amino]pyrrolidine-1-carboxylate

C16H21N5O3 — CID 118983509

IUPACtert-butyl 3-[(4-azidobenzoyl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(N=[N+]=[N-])cc2)C1
InChIInChI=1S/C16H21N5O3/c1-16(2,3)24-15(23)21-9-8-13(10-21)18-14(22)11-4-6-12(7-5-11)19-20-17/h4-7,13H,8-10H2,1-3H3,(H,18,22)
InChIKeySKTVVQZWYPVUHL-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.37
Rot. Bonds3

About tert-butyl 3-[(4-azidobenzoyl)amino]pyrrolidine-1-carboxylate

tert-butyl 3-[(4-azidobenzoyl)amino]pyrrolidine-1-carboxylate (PubChem CID 118983509) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is tert-butyl 3-[(4-azidobenzoyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-azidobenzoyl)amino]pyrrolidine-1-carboxylate
PubChem CID118983509
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Nametert-butyl 3-[(4-azidobenzoyl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(N=[N+]=[N-])cc2)C1
InChIInChI=1S/C16H21N5O3/c1-16(2,3)24-15(23)21-9-8-13(10-21)18-14(22)11-4-6-12(7-5-11)19-20-17/h4-7,13H,8-10H2,1-3H3,(H,18,22)
InChIKeySKTVVQZWYPVUHL-UHFFFAOYSA-N
XLogP3.37
TPSA107.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

imino-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]phenyl]iminoazanium
CID 137439141
tert-butyl (3S)-3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylate
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tert-butyl 3-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylate
CID 66630666
tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
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tert-butyl 3-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-1-carboxylate
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tert-butyl 3-[(4-azidophenyl)methylamino]piperidine-1-carboxylate
CID 169325405
tert-butyl (3R)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylate
CID 71629432
tert-butyl 3-[(3-amino-4-propan-2-yloxybenzoyl)amino]pyrrolidine-1-carboxylate
CID 171933166
tert-butyl 4-[[4-(methylsulfonylmethyl)benzoyl]amino]piperidine-1-carboxylate
CID 55985019
tert-butyl 4-[(4-phenoxybenzoyl)amino]piperidine-1-carboxylate
CID 55985531
tert-butyl 3-(thiophene-2-carbonylamino)pyrrolidine-1-carboxylate
CID 71629640
tert-butyl 3-[[2-(methylamino)benzoyl]amino]pyrrolidine-1-carboxylate
CID 119054201

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-azidobenzoyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-azidobenzoyl)amino]pyrrolidine-1-carboxylate (CID 118983509) is tert-butyl 3-[(4-azidobenzoyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-azidobenzoyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-azidobenzoyl)amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(N=[N+]=[N-])cc2)C1.
What is the InChIKey of tert-butyl 3-[(4-azidobenzoyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is SKTVVQZWYPVUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-16(2,3)24-15(23)21-9-8-13(10-21)18-14(22)11-4-6-12(7-5-11)19-20-17/h4-7,13H,8-10H2,1-3H3,(H,18,22).
What are the key properties of tert-butyl 3-[(4-azidobenzoyl)amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[(4-azidobenzoyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 331.38 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-azidobenzoyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118983509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).