2,2-dimethyl-1-[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid

C16H23N3O5 — CID 138033204

IUPAC2,2-dimethyl-1-[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESCC1(C2CCN(C(=O)C3(C(=O)O)CC3(C)C)CC2)NC(=O)NC1=O
InChIInChI=1S/C16H23N3O5/c1-14(2)8-16(14,12(22)23)11(21)19-6-4-9(5-7-19)15(3)10(20)17-13(24)18-15/h9H,4-8H2,1-3H3,(H,22,23)(H2,17,18,20,24)
InChIKeyGSRBBPMPEHIOHX-UHFFFAOYSA-N
MW337.38 g/mol
LogP0.32
Rot. Bonds3

About 2,2-dimethyl-1-[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid

2,2-dimethyl-1-[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 138033204) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID138033204
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Name2,2-dimethyl-1-[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESCC1(C2CCN(C(=O)C3(C(=O)O)CC3(C)C)CC2)NC(=O)NC1=O
InChIInChI=1S/C16H23N3O5/c1-14(2)8-16(14,12(22)23)11(21)19-6-4-9(5-7-19)15(3)10(20)17-13(24)18-15/h9H,4-8H2,1-3H3,(H,22,23)(H2,17,18,20,24)
InChIKeyGSRBBPMPEHIOHX-UHFFFAOYSA-N
XLogP0.32
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-1-[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid (CID 138033204) is 2,2-dimethyl-1-[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-1-[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-1-[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid is CC1(C2CCN(C(=O)C3(C(=O)O)CC3(C)C)CC2)NC(=O)NC1=O.
What is the InChIKey of 2,2-dimethyl-1-[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is GSRBBPMPEHIOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5/c1-14(2)8-16(14,12(22)23)11(21)19-6-4-9(5-7-19)15(3)10(20)17-13(24)18-15/h9H,4-8H2,1-3H3,(H,22,23)(H2,17,18,20,24).
What are the key properties of 2,2-dimethyl-1-[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
2,2-dimethyl-1-[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 337.38 g/mol, XLogP of 0.32, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 138033204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).