2-[1-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylmethyl]cyclopropyl]acetic acid

C14H21NO4S — CID 65442903

IUPAC2-[1-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylmethyl]cyclopropyl]acetic acid
SMILESCCC(C)N1C(=O)CC(SCC2(CC(=O)O)CC2)C1=O
InChIInChI=1S/C14H21NO4S/c1-3-9(2)15-11(16)6-10(13(15)19)20-8-14(4-5-14)7-12(17)18/h9-10H,3-8H2,1-2H3,(H,17,18)
InChIKeyHHVFATARPQMBLK-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.90
Rot. Bonds7

About 2-[1-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 65442903) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 2-[1-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID65442903
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name2-[1-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylmethyl]cyclopropyl]acetic acid
SMILESCCC(C)N1C(=O)CC(SCC2(CC(=O)O)CC2)C1=O
InChIInChI=1S/C14H21NO4S/c1-3-9(2)15-11(16)6-10(13(15)19)20-8-14(4-5-14)7-12(17)18/h9-10H,3-8H2,1-2H3,(H,17,18)
InChIKeyHHVFATARPQMBLK-UHFFFAOYSA-N
XLogP1.90
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylmethyl]cyclopropyl]acetic acid (CID 65442903) is 2-[1-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylmethyl]cyclopropyl]acetic acid is CCC(C)N1C(=O)CC(SCC2(CC(=O)O)CC2)C1=O.
What is the InChIKey of 2-[1-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is HHVFATARPQMBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-3-9(2)15-11(16)6-10(13(15)19)20-8-14(4-5-14)7-12(17)18/h9-10H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 299.39 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65442903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).