1-[5-carbonofluoridoyl-3-chloro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid

C17H19ClFN3O4 — CID 87630258

IUPAC1-[5-carbonofluoridoyl-3-chloro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESO=C(F)c1cc(Cl)c(N2CCC(C(=O)O)CC2)nc1CN1CCCC1=O
InChIInChI=1S/C17H19ClFN3O4/c18-12-8-11(15(19)24)13(9-22-5-1-2-14(22)23)20-16(12)21-6-3-10(4-7-21)17(25)26/h8,10H,1-7,9H2,(H,25,26)
InChIKeyXKPBLTIDMVMEPS-UHFFFAOYSA-N
MW383.81 g/mol
LogP2.27
Rot. Bonds5

About 1-[5-carbonofluoridoyl-3-chloro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid

1-[5-carbonofluoridoyl-3-chloro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 87630258) has the molecular formula C17H19ClFN3O4 and a molecular weight of 383.81 g/mol. Its IUPAC name is 1-[5-carbonofluoridoyl-3-chloro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-carbonofluoridoyl-3-chloro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID87630258
Molecular FormulaC17H19ClFN3O4
Molecular Weight383.81 g/mol
Exact Mass383.10
IUPAC Name1-[5-carbonofluoridoyl-3-chloro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESO=C(F)c1cc(Cl)c(N2CCC(C(=O)O)CC2)nc1CN1CCCC1=O
InChIInChI=1S/C17H19ClFN3O4/c18-12-8-11(15(19)24)13(9-22-5-1-2-14(22)23)20-16(12)21-6-3-10(4-7-21)17(25)26/h8,10H,1-7,9H2,(H,25,26)
InChIKeyXKPBLTIDMVMEPS-UHFFFAOYSA-N
XLogP2.27
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.81
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-carbonofluoridoyl-3-chloro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-carbonofluoridoyl-3-chloro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 87630258) is 1-[5-carbonofluoridoyl-3-chloro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-carbonofluoridoyl-3-chloro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-carbonofluoridoyl-3-chloro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid is O=C(F)c1cc(Cl)c(N2CCC(C(=O)O)CC2)nc1CN1CCCC1=O.
What is the InChIKey of 1-[5-carbonofluoridoyl-3-chloro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is XKPBLTIDMVMEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3O4/c18-12-8-11(15(19)24)13(9-22-5-1-2-14(22)23)20-16(12)21-6-3-10(4-7-21)17(25)26/h8,10H,1-7,9H2,(H,25,26).
What are the key properties of 1-[5-carbonofluoridoyl-3-chloro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid?
1-[5-carbonofluoridoyl-3-chloro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 383.81 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-carbonofluoridoyl-3-chloro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 87630258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).