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

C16H21IN2O3 — CID 169298596

IUPACtert-butyl (3S)-3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](NC(=O)c2ccc(I)cc2)C1
InChIInChI=1S/C16H21IN2O3/c1-16(2,3)22-15(21)19-9-8-13(10-19)18-14(20)11-4-6-12(17)7-5-11/h4-7,13H,8-10H2,1-3H3,(H,18,20)/t13-/m0/s1
InChIKeyCFBFZOGDSSZVCJ-ZDUSSCGKSA-N
MW416.26 g/mol
LogP3.03
Rot. Bonds2

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

tert-butyl (3S)-3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylate (PubChem CID 169298596) has the molecular formula C16H21IN2O3 and a molecular weight of 416.26 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylate
PubChem CID169298596
Molecular FormulaC16H21IN2O3
Molecular Weight416.26 g/mol
Exact Mass416.06
IUPAC Nametert-butyl (3S)-3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](NC(=O)c2ccc(I)cc2)C1
InChIInChI=1S/C16H21IN2O3/c1-16(2,3)22-15(21)19-9-8-13(10-19)18-14(20)11-4-6-12(17)7-5-11/h4-7,13H,8-10H2,1-3H3,(H,18,20)/t13-/m0/s1
InChIKeyCFBFZOGDSSZVCJ-ZDUSSCGKSA-N
XLogP3.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.26
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylate
CID 66630666
tert-butyl 3-[(4-azidobenzoyl)amino]pyrrolidine-1-carboxylate
CID 118983509
tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
CID 124562496
3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylic acid
CID 174192999
tert-butyl 3-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-1-carboxylate
CID 68737369
tert-butyl (3R)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylate
CID 71629432
tert-butyl 3-(thiophene-2-carbonylamino)pyrrolidine-1-carboxylate
CID 71629640
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 3-[[4-(benzimidazol-1-ylmethyl)benzoyl]amino]pyrrolidine-1-carboxylate
CID 69250469
tert-butyl 4-[(4-phenoxybenzoyl)amino]piperidine-1-carboxylate
CID 55985531
tert-butyl 3-[[2-(methylamino)benzoyl]amino]pyrrolidine-1-carboxylate
CID 119054201

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylate (CID 169298596) is tert-butyl (3S)-3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](NC(=O)c2ccc(I)cc2)C1.
What is the InChIKey of tert-butyl (3S)-3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is CFBFZOGDSSZVCJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21IN2O3/c1-16(2,3)22-15(21)19-9-8-13(10-19)18-14(20)11-4-6-12(17)7-5-11/h4-7,13H,8-10H2,1-3H3,(H,18,20)/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 416.26 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 169298596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).