tert-butyl 3-(5-isocyanato-3-pyridinyl)pyrrolidine-1-carboxylate

C15H19N3O3 — CID 115052584

IUPACtert-butyl 3-(5-isocyanato-3-pyridinyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cncc(N=C=O)c2)C1
InChIInChI=1S/C15H19N3O3/c1-15(2,3)21-14(20)18-5-4-11(9-18)12-6-13(17-10-19)8-16-7-12/h6-8,11H,4-5,9H2,1-3H3
InChIKeySAVUQTLYNLPJHJ-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.77
Rot. Bonds2

About tert-butyl 3-(5-isocyanato-3-pyridinyl)pyrrolidine-1-carboxylate

tert-butyl 3-(5-isocyanato-3-pyridinyl)pyrrolidine-1-carboxylate (PubChem CID 115052584) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is tert-butyl 3-(5-isocyanato-3-pyridinyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-isocyanato-3-pyridinyl)pyrrolidine-1-carboxylate
PubChem CID115052584
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Nametert-butyl 3-(5-isocyanato-3-pyridinyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cncc(N=C=O)c2)C1
InChIInChI=1S/C15H19N3O3/c1-15(2,3)21-14(20)18-5-4-11(9-18)12-6-13(17-10-19)8-16-7-12/h6-8,11H,4-5,9H2,1-3H3
InChIKeySAVUQTLYNLPJHJ-UHFFFAOYSA-N
XLogP2.77
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-(4-isocyanatophenyl)pyrrolidine-1-carboxylate
CID 87320464
tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206
tert-butyl 4-(5-iodo-3-pyridinyl)piperidine-1-carboxylate
CID 91663948
tert-butyl 3-(2,6-dimethyl-4-pyridinyl)pyrrolidine-1-carboxylate
CID 135135114
tert-butyl 5-(4-isocyanatophenyl)azocane-1-carboxylate
CID 163955453
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
tert-butyl 3-(3,4,5-trichlorophenyl)pyrrolidine-1-carboxylate
CID 169498313
tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate
CID 169495150
tert-butyl 3-[4-(methylamino)phenyl]pyrrolidine-1-carboxylate
CID 58315636
tert-butyl 3-(6-fluoro-3-pyridinyl)pyrrolidine-1-carboxylate
CID 146204566
tert-butyl 4-(5-cyclopropyl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 11695402
tert-butyl 3-(5-ethyl-3-pyridinyl)azetidine-1-carboxylate
CID 140928431

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-isocyanato-3-pyridinyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(5-isocyanato-3-pyridinyl)pyrrolidine-1-carboxylate (CID 115052584) is tert-butyl 3-(5-isocyanato-3-pyridinyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-isocyanato-3-pyridinyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(5-isocyanato-3-pyridinyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cncc(N=C=O)c2)C1.
What is the InChIKey of tert-butyl 3-(5-isocyanato-3-pyridinyl)pyrrolidine-1-carboxylate?
The InChIKey is SAVUQTLYNLPJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-15(2,3)21-14(20)18-5-4-11(9-18)12-6-13(17-10-19)8-16-7-12/h6-8,11H,4-5,9H2,1-3H3.
What are the key properties of tert-butyl 3-(5-isocyanato-3-pyridinyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(5-isocyanato-3-pyridinyl)pyrrolidine-1-carboxylate has a molecular weight of 289.33 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-isocyanato-3-pyridinyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 115052584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).