tert-butyl 3-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]-2,5-dimethylpyrrol-1-yl]azetidine-1-carboxylate

C22H31N5O3 — CID 166419056

IUPACtert-butyl 3-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]-2,5-dimethylpyrrol-1-yl]azetidine-1-carboxylate
SMILESC#CCCC1(CCNC(=O)c2cc(C)n(C3CN(C(=O)OC(C)(C)C)C3)c2C)N=N1
InChIInChI=1S/C22H31N5O3/c1-7-8-9-22(24-25-22)10-11-23-19(28)18-12-15(2)27(16(18)3)17-13-26(14-17)20(29)30-21(4,5)6/h1,12,17H,8-11,13-14H2,2-6H3,(H,23,28)
InChIKeyWXXDKORZTRXEBD-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.59
Rot. Bonds7

About tert-butyl 3-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]-2,5-dimethylpyrrol-1-yl]azetidine-1-carboxylate

tert-butyl 3-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]-2,5-dimethylpyrrol-1-yl]azetidine-1-carboxylate (PubChem CID 166419056) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is tert-butyl 3-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]-2,5-dimethylpyrrol-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]-2,5-dimethylpyrrol-1-yl]azetidine-1-carboxylate
PubChem CID166419056
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Nametert-butyl 3-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]-2,5-dimethylpyrrol-1-yl]azetidine-1-carboxylate
SMILESC#CCCC1(CCNC(=O)c2cc(C)n(C3CN(C(=O)OC(C)(C)C)C3)c2C)N=N1
InChIInChI=1S/C22H31N5O3/c1-7-8-9-22(24-25-22)10-11-23-19(28)18-12-15(2)27(16(18)3)17-13-26(14-17)20(29)30-21(4,5)6/h1,12,17H,8-11,13-14H2,2-6H3,(H,23,28)
InChIKeyWXXDKORZTRXEBD-UHFFFAOYSA-N
XLogP3.59
TPSA88.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
CID 166416441
1-benzyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-methylpyrazole-4-carboxamide
CID 167828326
2-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]-1-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 166430099
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(cyclopropylmethoxy)pyrazine-2-carboxamide
CID 166416639
2-(5-tert-butyltetrazol-2-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]acetamide
CID 166416785
tert-butyl 3-(5-methyl-3-propan-2-ylpyrazol-1-yl)azetidine-1-carboxylate;ethane
CID 144669766
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 167871747
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carboxamide
CID 167875358
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1-methylpiperidin-4-yl)oxyacetamide
CID 146152620
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-8,8-dimethyl-4-oxo-6,7-dihydro-5H-furo[3,2-c]azepine-2-carboxamide
CID 146152653
tert-butyl 3-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 166423373
ethyl 5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-3-carboxylate
CID 138857556

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]-2,5-dimethylpyrrol-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]-2,5-dimethylpyrrol-1-yl]azetidine-1-carboxylate (CID 166419056) is tert-butyl 3-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]-2,5-dimethylpyrrol-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]-2,5-dimethylpyrrol-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]-2,5-dimethylpyrrol-1-yl]azetidine-1-carboxylate is C#CCCC1(CCNC(=O)c2cc(C)n(C3CN(C(=O)OC(C)(C)C)C3)c2C)N=N1.
What is the InChIKey of tert-butyl 3-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]-2,5-dimethylpyrrol-1-yl]azetidine-1-carboxylate?
The InChIKey is WXXDKORZTRXEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-7-8-9-22(24-25-22)10-11-23-19(28)18-12-15(2)27(16(18)3)17-13-26(14-17)20(29)30-21(4,5)6/h1,12,17H,8-11,13-14H2,2-6H3,(H,23,28).
What are the key properties of tert-butyl 3-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]-2,5-dimethylpyrrol-1-yl]azetidine-1-carboxylate?
tert-butyl 3-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]-2,5-dimethylpyrrol-1-yl]azetidine-1-carboxylate has a molecular weight of 413.52 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]-2,5-dimethylpyrrol-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 166419056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).