(2S)-1-[1-(3,4-dioxocyclohexyl)butyl]pyrrolidine-2-carboxylic acid

C15H23NO4 — CID 68696765

IUPAC(2S)-1-[1-(3,4-dioxocyclohexyl)butyl]pyrrolidine-2-carboxylic acid
SMILESCCCC(C1CCC(=O)C(=O)C1)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C15H23NO4/c1-2-4-11(10-6-7-13(17)14(18)9-10)16-8-3-5-12(16)15(19)20/h10-12H,2-9H2,1H3,(H,19,20)/t10?,11?,12-/m0/s1
InChIKeyPVDCPBHGZHKRLT-MCIGGMRASA-N
MW281.35 g/mol
LogP1.64
Rot. Bonds5

About (2S)-1-[1-(3,4-dioxocyclohexyl)butyl]pyrrolidine-2-carboxylic acid

(2S)-1-[1-(3,4-dioxocyclohexyl)butyl]pyrrolidine-2-carboxylic acid (PubChem CID 68696765) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is (2S)-1-[1-(3,4-dioxocyclohexyl)butyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[1-(3,4-dioxocyclohexyl)butyl]pyrrolidine-2-carboxylic acid
PubChem CID68696765
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name(2S)-1-[1-(3,4-dioxocyclohexyl)butyl]pyrrolidine-2-carboxylic acid
SMILESCCCC(C1CCC(=O)C(=O)C1)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C15H23NO4/c1-2-4-11(10-6-7-13(17)14(18)9-10)16-8-3-5-12(16)15(19)20/h10-12H,2-9H2,1H3,(H,19,20)/t10?,11?,12-/m0/s1
InChIKeyPVDCPBHGZHKRLT-MCIGGMRASA-N
XLogP1.64
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-(3,4-dioxocyclohexyl)butyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[1-(3,4-dioxocyclohexyl)butyl]pyrrolidine-2-carboxylic acid (CID 68696765) is (2S)-1-[1-(3,4-dioxocyclohexyl)butyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[1-(3,4-dioxocyclohexyl)butyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[1-(3,4-dioxocyclohexyl)butyl]pyrrolidine-2-carboxylic acid is CCCC(C1CCC(=O)C(=O)C1)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[1-(3,4-dioxocyclohexyl)butyl]pyrrolidine-2-carboxylic acid?
The InChIKey is PVDCPBHGZHKRLT-MCIGGMRASA-N. The full InChI is InChI=1S/C15H23NO4/c1-2-4-11(10-6-7-13(17)14(18)9-10)16-8-3-5-12(16)15(19)20/h10-12H,2-9H2,1H3,(H,19,20)/t10?,11?,12-/m0/s1.
What are the key properties of (2S)-1-[1-(3,4-dioxocyclohexyl)butyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[1-(3,4-dioxocyclohexyl)butyl]pyrrolidine-2-carboxylic acid has a molecular weight of 281.35 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1-(3,4-dioxocyclohexyl)butyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 68696765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).