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

C15H23IN4O3 — CID 67209125

IUPACmethyl N-[(2S)-1-[(2S)-2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(I)c(C)[nH]1)C(C)C
InChIInChI=1S/C15H23IN4O3/c1-8(2)11(18-15(22)23-4)14(21)20-7-5-6-10(20)13-17-9(3)12(16)19-13/h8,10-11H,5-7H2,1-4H3,(H,17,19)(H,18,22)/t10-,11-/m0/s1
InChIKeyWNLJBTKFOADRTO-QWRGUYRKSA-N
MW434.28 g/mol
LogP2.37
Rot. Bonds4

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

methyl N-[(2S)-1-[(2S)-2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 67209125) has the molecular formula C15H23IN4O3 and a molecular weight of 434.28 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID67209125
Molecular FormulaC15H23IN4O3
Molecular Weight434.28 g/mol
Exact Mass434.08
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(I)c(C)[nH]1)C(C)C
InChIInChI=1S/C15H23IN4O3/c1-8(2)11(18-15(22)23-4)14(21)20-7-5-6-10(20)13-17-9(3)12(16)19-13/h8,10-11H,5-7H2,1-4H3,(H,17,19)(H,18,22)/t10-,11-/m0/s1
InChIKeyWNLJBTKFOADRTO-QWRGUYRKSA-N
XLogP2.37
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.28
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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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)-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)-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-[(1S)-1-[(2S,4S)-2-(5-iodo-4-methyl-1H-imidazol-2-yl)-4-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 67209030
tert-butyl (2S,4S)-2-(5-iodo-4-methyl-1H-imidazol-2-yl)-4-methyl-pyrrolidine-1-carboxylate
CID 67209063
tert-butyl (2S)-2-(5-iodo-4-methyl-1H-imidazol-2-yl)-pyrrolidine-1-carboxylate
CID 67209069
(2S,4S)-2-(4-iodo-5-methyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylic acid
CID 67209082
methyl N-[(2S)-3,3-dimethyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 68573636
methyl N-[(2S)-3-methyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 68573939
methyl N-[3-methyl-1-[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 69629013

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-(4-iodo-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)-2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 67209125) is methyl N-[(2S)-1-[(2S)-2-(4-iodo-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)-2-(4-iodo-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)-2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(I)c(C)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is WNLJBTKFOADRTO-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H23IN4O3/c1-8(2)11(18-15(22)23-4)14(21)20-7-5-6-10(20)13-17-9(3)12(16)19-13/h8,10-11H,5-7H2,1-4H3,(H,17,19)(H,18,22)/t10-,11-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 434.28 g/mol, XLogP of 2.37, 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)-2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67209125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).