(2S)-2-[4-(iodomethyl)-2-oxopyrrolidin-1-yl]butanamide;(2S)-2-(3-methyl-5-oxo-2H-pyrrol-1-yl)butanamide

C18H29IN4O4 — CID 159210796

IUPAC(2S)-2-[4-(iodomethyl)-2-oxopyrrolidin-1-yl]butanamide;(2S)-2-(3-methyl-5-oxo-2H-pyrrol-1-yl)butanamide
SMILESCC[C@@H](C(N)=O)N1CC(C)=CC1=O.CC[C@@H](C(N)=O)N1CC(CI)CC1=O
InChIInChI=1S/C9H15IN2O2.C9H14N2O2/c1-2-7(9(11)14)12-5-6(4-10)3-8(12)13;1-3-7(9(10)13)11-5-6(2)4-8(11)12/h6-7H,2-5H2,1H3,(H2,11,14);4,7H,3,5H2,1-2H3,(H2,10,13)/t6?,7-;7-/m00/s1
InChIKeyKQLVWTJXBQNUSW-OHCXNJFGSA-N
MW492.36 g/mol
LogP0.57
Rot. Bonds7

About (2S)-2-[4-(iodomethyl)-2-oxopyrrolidin-1-yl]butanamide;(2S)-2-(3-methyl-5-oxo-2H-pyrrol-1-yl)butanamide

(2S)-2-[4-(iodomethyl)-2-oxopyrrolidin-1-yl]butanamide;(2S)-2-(3-methyl-5-oxo-2H-pyrrol-1-yl)butanamide (PubChem CID 159210796) has the molecular formula C18H29IN4O4 and a molecular weight of 492.36 g/mol. Its IUPAC name is (2S)-2-[4-(iodomethyl)-2-oxopyrrolidin-1-yl]butanamide;(2S)-2-(3-methyl-5-oxo-2H-pyrrol-1-yl)butanamide.

Molecular Properties

Compound Name(2S)-2-[4-(iodomethyl)-2-oxopyrrolidin-1-yl]butanamide;(2S)-2-(3-methyl-5-oxo-2H-pyrrol-1-yl)butanamide
PubChem CID159210796
Molecular FormulaC18H29IN4O4
Molecular Weight492.36 g/mol
Exact Mass492.12
IUPAC Name(2S)-2-[4-(iodomethyl)-2-oxopyrrolidin-1-yl]butanamide;(2S)-2-(3-methyl-5-oxo-2H-pyrrol-1-yl)butanamide
SMILESCC[C@@H](C(N)=O)N1CC(C)=CC1=O.CC[C@@H](C(N)=O)N1CC(CI)CC1=O
InChIInChI=1S/C9H15IN2O2.C9H14N2O2/c1-2-7(9(11)14)12-5-6(4-10)3-8(12)13;1-3-7(9(10)13)11-5-6(2)4-8(11)12/h6-7H,2-5H2,1H3,(H2,11,14);4,7H,3,5H2,1-2H3,(H2,10,13)/t6?,7-;7-/m00/s1
InChIKeyKQLVWTJXBQNUSW-OHCXNJFGSA-N
XLogP0.57
TPSA126.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.36
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(iodomethyl)-2-oxopyrrolidin-1-yl]butanamide;(2S)-2-(3-methyl-5-oxo-2H-pyrrol-1-yl)butanamide?
The IUPAC name of (2S)-2-[4-(iodomethyl)-2-oxopyrrolidin-1-yl]butanamide;(2S)-2-(3-methyl-5-oxo-2H-pyrrol-1-yl)butanamide (CID 159210796) is (2S)-2-[4-(iodomethyl)-2-oxopyrrolidin-1-yl]butanamide;(2S)-2-(3-methyl-5-oxo-2H-pyrrol-1-yl)butanamide.
What is the SMILES notation for (2S)-2-[4-(iodomethyl)-2-oxopyrrolidin-1-yl]butanamide;(2S)-2-(3-methyl-5-oxo-2H-pyrrol-1-yl)butanamide?
The canonical SMILES for (2S)-2-[4-(iodomethyl)-2-oxopyrrolidin-1-yl]butanamide;(2S)-2-(3-methyl-5-oxo-2H-pyrrol-1-yl)butanamide is CC[C@@H](C(N)=O)N1CC(C)=CC1=O.CC[C@@H](C(N)=O)N1CC(CI)CC1=O.
What is the InChIKey of (2S)-2-[4-(iodomethyl)-2-oxopyrrolidin-1-yl]butanamide;(2S)-2-(3-methyl-5-oxo-2H-pyrrol-1-yl)butanamide?
The InChIKey is KQLVWTJXBQNUSW-OHCXNJFGSA-N. The full InChI is InChI=1S/C9H15IN2O2.C9H14N2O2/c1-2-7(9(11)14)12-5-6(4-10)3-8(12)13;1-3-7(9(10)13)11-5-6(2)4-8(11)12/h6-7H,2-5H2,1H3,(H2,11,14);4,7H,3,5H2,1-2H3,(H2,10,13)/t6?,7-;7-/m00/s1.
What are the key properties of (2S)-2-[4-(iodomethyl)-2-oxopyrrolidin-1-yl]butanamide;(2S)-2-(3-methyl-5-oxo-2H-pyrrol-1-yl)butanamide?
(2S)-2-[4-(iodomethyl)-2-oxopyrrolidin-1-yl]butanamide;(2S)-2-(3-methyl-5-oxo-2H-pyrrol-1-yl)butanamide has a molecular weight of 492.36 g/mol, XLogP of 0.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(iodomethyl)-2-oxopyrrolidin-1-yl]butanamide;(2S)-2-(3-methyl-5-oxo-2H-pyrrol-1-yl)butanamide is sourced from PubChem (CID 159210796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).