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

C17H28N4O3 — CID 58536835

IUPACmethyl N-[(2S)-1-[(2S)-4,4-dimethyl-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CC(C)(C)C[C@H]1c1ncc(C)[nH]1)C(C)C
InChIInChI=1S/C17H28N4O3/c1-10(2)13(20-16(23)24-6)15(22)21-9-17(4,5)7-12(21)14-18-8-11(3)19-14/h8,10,12-13H,7,9H2,1-6H3,(H,18,19)(H,20,23)/t12-,13-/m0/s1
InChIKeyQKIBKVJMHWFWCN-STQMWFEESA-N
MW336.44 g/mol
LogP2.40
Rot. Bonds4

About 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

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 (PubChem CID 58536835) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-4,4-dimethyl-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID58536835
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Namemethyl N-[(2S)-1-[(2S)-4,4-dimethyl-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CC(C)(C)C[C@H]1c1ncc(C)[nH]1)C(C)C
InChIInChI=1S/C17H28N4O3/c1-10(2)13(20-16(23)24-6)15(22)21-9-17(4,5)7-12(21)14-18-8-11(3)19-14/h8,10,12-13H,7,9H2,1-6H3,(H,18,19)(H,20,23)/t12-,13-/m0/s1
InChIKeyQKIBKVJMHWFWCN-STQMWFEESA-N
XLogP2.40
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 ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N[C@H](C(=O)N1CC(C)(C)C[C@H]1c1ncc(C)[nH]1)C(C)C.
What is the InChIKey of 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?
The InChIKey is QKIBKVJMHWFWCN-STQMWFEESA-N. The full InChI is InChI=1S/C17H28N4O3/c1-10(2)13(20-16(23)24-6)15(22)21-9-17(4,5)7-12(21)14-18-8-11(3)19-14/h8,10,12-13H,7,9H2,1-6H3,(H,18,19)(H,20,23)/t12-,13-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 336.44 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58536835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).