methyl N-[1-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C17H28N4O3 — CID 123886720

IUPACmethyl N-[1-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CC(C)CC1c1nc(C)c(C)[nH]1)C(C)C
InChIInChI=1S/C17H28N4O3/c1-9(2)14(20-17(23)24-6)16(22)21-8-10(3)7-13(21)15-18-11(4)12(5)19-15/h9-10,13-14H,7-8H2,1-6H3,(H,18,19)(H,20,23)
InChIKeyLOZTYHOELKAYKS-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.32
Rot. Bonds4

About methyl N-[1-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123886720) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is methyl N-[1-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID123886720
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Namemethyl N-[1-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CC(C)CC1c1nc(C)c(C)[nH]1)C(C)C
InChIInChI=1S/C17H28N4O3/c1-9(2)14(20-17(23)24-6)16(22)21-8-10(3)7-13(21)15-18-11(4)12(5)19-15/h9-10,13-14H,7-8H2,1-6H3,(H,18,19)(H,20,23)
InChIKeyLOZTYHOELKAYKS-UHFFFAOYSA-N
XLogP2.32
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123886720) is methyl N-[1-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CC(C)CC1c1nc(C)c(C)[nH]1)C(C)C.
What is the InChIKey of methyl N-[1-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is LOZTYHOELKAYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-9(2)14(20-17(23)24-6)16(22)21-8-10(3)7-13(21)15-18-11(4)12(5)19-15/h9-10,13-14H,7-8H2,1-6H3,(H,18,19)(H,20,23).
What are the key properties of methyl N-[1-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[1-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 336.44 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123886720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).