[1-[2-(1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] carbamate

C13H20N4O3 — CID 68796743

IUPAC[1-[2-(1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] carbamate
SMILESCC(C)C(OC(N)=O)C(=O)N1CCCC1c1ncc[nH]1
InChIInChI=1S/C13H20N4O3/c1-8(2)10(20-13(14)19)12(18)17-7-3-4-9(17)11-15-5-6-16-11/h5-6,8-10H,3-4,7H2,1-2H3,(H2,14,19)(H,15,16)
InChIKeyVLLIEKVLOKZUHL-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.19
Rot. Bonds4

About [1-[2-(1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] carbamate

[1-[2-(1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] carbamate (PubChem CID 68796743) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is [1-[2-(1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] carbamate.

Molecular Properties

Compound Name[1-[2-(1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] carbamate
PubChem CID68796743
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name[1-[2-(1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] carbamate
SMILESCC(C)C(OC(N)=O)C(=O)N1CCCC1c1ncc[nH]1
InChIInChI=1S/C13H20N4O3/c1-8(2)10(20-13(14)19)12(18)17-7-3-4-9(17)11-15-5-6-16-11/h5-6,8-10H,3-4,7H2,1-2H3,(H2,14,19)(H,15,16)
InChIKeyVLLIEKVLOKZUHL-UHFFFAOYSA-N
XLogP1.19
TPSA101.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] carbamate?
The IUPAC name of [1-[2-(1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] carbamate (CID 68796743) is [1-[2-(1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] carbamate.
What is the SMILES notation for [1-[2-(1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] carbamate?
The canonical SMILES for [1-[2-(1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] carbamate is CC(C)C(OC(N)=O)C(=O)N1CCCC1c1ncc[nH]1.
What is the InChIKey of [1-[2-(1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] carbamate?
The InChIKey is VLLIEKVLOKZUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-8(2)10(20-13(14)19)12(18)17-7-3-4-9(17)11-15-5-6-16-11/h5-6,8-10H,3-4,7H2,1-2H3,(H2,14,19)(H,15,16).
What are the key properties of [1-[2-(1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] carbamate?
[1-[2-(1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] carbamate has a molecular weight of 280.33 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] carbamate is sourced from PubChem (CID 68796743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).