tert-butyl 3-carbamoyl-4-(1H-imidazol-5-yl)pyrrolidine-1-carboxylate

C13H20N4O3 — CID 131676772

IUPACtert-butyl 3-carbamoyl-4-(1H-imidazol-5-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(N)=O)C(c2cnc[nH]2)C1
InChIInChI=1S/C13H20N4O3/c1-13(2,3)20-12(19)17-5-8(9(6-17)11(14)18)10-4-15-7-16-10/h4,7-9H,5-6H2,1-3H3,(H2,14,18)(H,15,16)
InChIKeyAVOVOFGSOJZINO-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.85
Rot. Bonds2

About tert-butyl 3-carbamoyl-4-(1H-imidazol-5-yl)pyrrolidine-1-carboxylate

tert-butyl 3-carbamoyl-4-(1H-imidazol-5-yl)pyrrolidine-1-carboxylate (PubChem CID 131676772) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is tert-butyl 3-carbamoyl-4-(1H-imidazol-5-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-carbamoyl-4-(1H-imidazol-5-yl)pyrrolidine-1-carboxylate
PubChem CID131676772
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Nametert-butyl 3-carbamoyl-4-(1H-imidazol-5-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(N)=O)C(c2cnc[nH]2)C1
InChIInChI=1S/C13H20N4O3/c1-13(2,3)20-12(19)17-5-8(9(6-17)11(14)18)10-4-15-7-16-10/h4,7-9H,5-6H2,1-3H3,(H2,14,18)(H,15,16)
InChIKeyAVOVOFGSOJZINO-UHFFFAOYSA-N
XLogP0.85
TPSA101.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-5-ylpyrrolidine-3-carboxylic acid
CID 118980688
tert-butyl (2S)-2-(1H-imidazol-5-yl)pyrrolidine-1-carboxylate
CID 114986170
1-O-tert-butyl 3-O-methyl (3S)-4-pyridin-4-ylpyrrolidine-1,3-dicarboxylate
CID 177024123
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
(3S,4S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51557047
tert-butyl (2R,6R)-2-carbamoyl-6-methylmorpholine-4-carboxylate
CID 177184014
tert-butyl 3-[2-(aminomethyl)-1H-imidazol-5-yl]azetidine-1-carboxylate
CID 163403835
tert-butyl (3S,4S)-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-methylpyrrolidine-1-carboxylate
CID 122153741
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
1-O-tert-butyl 3-O-methyl (3R,4S)-4-(5,6-dimethoxy-3-pyridinyl)pyrrolidine-1,3-dicarboxylate
CID 98006704
tert-butyl (1R,5R)-6-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 86327449

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-carbamoyl-4-(1H-imidazol-5-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-carbamoyl-4-(1H-imidazol-5-yl)pyrrolidine-1-carboxylate (CID 131676772) is tert-butyl 3-carbamoyl-4-(1H-imidazol-5-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-carbamoyl-4-(1H-imidazol-5-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-carbamoyl-4-(1H-imidazol-5-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C(N)=O)C(c2cnc[nH]2)C1.
What is the InChIKey of tert-butyl 3-carbamoyl-4-(1H-imidazol-5-yl)pyrrolidine-1-carboxylate?
The InChIKey is AVOVOFGSOJZINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-13(2,3)20-12(19)17-5-8(9(6-17)11(14)18)10-4-15-7-16-10/h4,7-9H,5-6H2,1-3H3,(H2,14,18)(H,15,16).
What are the key properties of tert-butyl 3-carbamoyl-4-(1H-imidazol-5-yl)pyrrolidine-1-carboxylate?
tert-butyl 3-carbamoyl-4-(1H-imidazol-5-yl)pyrrolidine-1-carboxylate has a molecular weight of 280.33 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-carbamoyl-4-(1H-imidazol-5-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 131676772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).