tert-butyl (3S)-3-(pyridine-3-carbonylamino)pyrrolidine-1-carboxylate;pyridine-3-carbonyl chloride;hydrochloride

C21H26Cl2N4O4 — CID 157257715

IUPACtert-butyl (3S)-3-(pyridine-3-carbonylamino)pyrrolidine-1-carboxylate;pyridine-3-carbonyl chloride;hydrochloride
SMILESCC(C)(C)OC(=O)N1CC[C@H](NC(=O)c2cccnc2)C1.Cl.O=C(Cl)c1cccnc1
InChIInChI=1S/C15H21N3O3.C6H4ClNO.ClH/c1-15(2,3)21-14(20)18-8-6-12(10-18)17-13(19)11-5-4-7-16-9-11;7-6(9)5-2-1-3-8-4-5;/h4-5,7,9,12H,6,8,10H2,1-3H3,(H,17,19);1-4H;1H/t12-;;/m0../s1
InChIKeyAXBVWEMMXFJIGT-LTCKWSDVSA-N
MW469.37 g/mol
LogP3.70
Rot. Bonds3

About tert-butyl (3S)-3-(pyridine-3-carbonylamino)pyrrolidine-1-carboxylate;pyridine-3-carbonyl chloride;hydrochloride

tert-butyl (3S)-3-(pyridine-3-carbonylamino)pyrrolidine-1-carboxylate;pyridine-3-carbonyl chloride;hydrochloride (PubChem CID 157257715) has the molecular formula C21H26Cl2N4O4 and a molecular weight of 469.37 g/mol. Its IUPAC name is tert-butyl (3S)-3-(pyridine-3-carbonylamino)pyrrolidine-1-carboxylate;pyridine-3-carbonyl chloride;hydrochloride.

Molecular Properties

Compound Nametert-butyl (3S)-3-(pyridine-3-carbonylamino)pyrrolidine-1-carboxylate;pyridine-3-carbonyl chloride;hydrochloride
PubChem CID157257715
Molecular FormulaC21H26Cl2N4O4
Molecular Weight469.37 g/mol
Exact Mass468.13
IUPAC Nametert-butyl (3S)-3-(pyridine-3-carbonylamino)pyrrolidine-1-carboxylate;pyridine-3-carbonyl chloride;hydrochloride
SMILESCC(C)(C)OC(=O)N1CC[C@H](NC(=O)c2cccnc2)C1.Cl.O=C(Cl)c1cccnc1
InChIInChI=1S/C15H21N3O3.C6H4ClNO.ClH/c1-15(2,3)21-14(20)18-8-6-12(10-18)17-13(19)11-5-4-7-16-9-11;7-6(9)5-2-1-3-8-4-5;/h4-5,7,9,12H,6,8,10H2,1-3H3,(H,17,19);1-4H;1H/t12-;;/m0../s1
InChIKeyAXBVWEMMXFJIGT-LTCKWSDVSA-N
XLogP3.70
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.37
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(pyridine-3-carbonylamino)pyrrolidine-1-carboxylate;pyridine-3-carbonyl chloride;hydrochloride?
The IUPAC name of tert-butyl (3S)-3-(pyridine-3-carbonylamino)pyrrolidine-1-carboxylate;pyridine-3-carbonyl chloride;hydrochloride (CID 157257715) is tert-butyl (3S)-3-(pyridine-3-carbonylamino)pyrrolidine-1-carboxylate;pyridine-3-carbonyl chloride;hydrochloride.
What is the SMILES notation for tert-butyl (3S)-3-(pyridine-3-carbonylamino)pyrrolidine-1-carboxylate;pyridine-3-carbonyl chloride;hydrochloride?
The canonical SMILES for tert-butyl (3S)-3-(pyridine-3-carbonylamino)pyrrolidine-1-carboxylate;pyridine-3-carbonyl chloride;hydrochloride is CC(C)(C)OC(=O)N1CC[C@H](NC(=O)c2cccnc2)C1.Cl.O=C(Cl)c1cccnc1.
What is the InChIKey of tert-butyl (3S)-3-(pyridine-3-carbonylamino)pyrrolidine-1-carboxylate;pyridine-3-carbonyl chloride;hydrochloride?
The InChIKey is AXBVWEMMXFJIGT-LTCKWSDVSA-N. The full InChI is InChI=1S/C15H21N3O3.C6H4ClNO.ClH/c1-15(2,3)21-14(20)18-8-6-12(10-18)17-13(19)11-5-4-7-16-9-11;7-6(9)5-2-1-3-8-4-5;/h4-5,7,9,12H,6,8,10H2,1-3H3,(H,17,19);1-4H;1H/t12-;;/m0../s1.
What are the key properties of tert-butyl (3S)-3-(pyridine-3-carbonylamino)pyrrolidine-1-carboxylate;pyridine-3-carbonyl chloride;hydrochloride?
tert-butyl (3S)-3-(pyridine-3-carbonylamino)pyrrolidine-1-carboxylate;pyridine-3-carbonyl chloride;hydrochloride has a molecular weight of 469.37 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(pyridine-3-carbonylamino)pyrrolidine-1-carboxylate;pyridine-3-carbonyl chloride;hydrochloride is sourced from PubChem (CID 157257715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).