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

C16H26N4O3 — CID 123716262

IUPACmethyl N-[1-[2-(4,5-dimethyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1c1nc(C)c(C)[nH]1)C(C)C
InChIInChI=1S/C16H26N4O3/c1-9(2)13(19-16(22)23-5)15(21)20-8-6-7-12(20)14-17-10(3)11(4)18-14/h9,12-13H,6-8H2,1-5H3,(H,17,18)(H,19,22)
InChIKeyJBNCYQDXGDCVQA-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.07
Rot. Bonds4

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

methyl N-[1-[2-(4,5-dimethyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123716262) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is methyl N-[1-[2-(4,5-dimethyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[2-(4,5-dimethyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID123716262
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Namemethyl N-[1-[2-(4,5-dimethyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1c1nc(C)c(C)[nH]1)C(C)C
InChIInChI=1S/C16H26N4O3/c1-9(2)13(19-16(22)23-5)15(21)20-8-6-7-12(20)14-17-10(3)11(4)18-14/h9,12-13H,6-8H2,1-5H3,(H,17,18)(H,19,22)
InChIKeyJBNCYQDXGDCVQA-UHFFFAOYSA-N
XLogP2.07
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl N-[(2S)-1-[(2S)-2-(5-buta-1,3-diynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 57385076
methyl N-[(2S)-1-[(2S)-2-(5-hexa-1,3,5-triynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 57385077
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-propan-2-yl-1H-imidazol-2-yl)methyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 58195141
methyl N-[(2S)-1-[(2S,4R)-4-cyclopropyl-2-(4,5-dimethyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58536818
methyl N-[(2S)-1-[(2S,4R)-4-cyclopropyl-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58536834
methyl N-[(2S)-1-[(2S)-4,4-dimethyl-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58536835
methyl N-[(1S)-1-[(2S)-2-(4-ethynyl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 58545570
methyl N-[3-methyl-1-oxo-1-[2-(5-propan-2-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]butan-2-yl]carbamate
CID 59540256
methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-(5-propan-2-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]butan-2-yl]carbamate
CID 59616654
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(5-propan-2-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]butan-2-yl]carbamate
CID 59616749
methyl N-[(1S)-1-[(2S,4S)-2-(5-iodo-4-methyl-1H-imidazol-2-yl)-4-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 67209030
methyl N-[(1S)-2-methyl-1-[(2S)-2-[4-(2-trimethylsilylethynyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]propyl]carbamate
CID 67209076

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-(4,5-dimethyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[2-(4,5-dimethyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123716262) is methyl N-[1-[2-(4,5-dimethyl-1H-imidazol-2-yl)pyrrolidin-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)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[2-(4,5-dimethyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1nc(C)c(C)[nH]1)C(C)C.
What is the InChIKey of methyl N-[1-[2-(4,5-dimethyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is JBNCYQDXGDCVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-9(2)13(19-16(22)23-5)15(21)20-8-6-7-12(20)14-17-10(3)11(4)18-14/h9,12-13H,6-8H2,1-5H3,(H,17,18)(H,19,22).
What are the key properties of methyl N-[1-[2-(4,5-dimethyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[1-[2-(4,5-dimethyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 322.41 g/mol, XLogP of 2.07, 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)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123716262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).