formic acid;(2S)-2-N-[1-(3-methylphenyl)piperidin-4-yl]pyrrolidine-1,2-dicarboxamide

C19H28N4O4 — CID 171689581

IUPACformic acid;(2S)-2-N-[1-(3-methylphenyl)piperidin-4-yl]pyrrolidine-1,2-dicarboxamide
SMILESCc1cccc(N2CCC(NC(=O)[C@@H]3CCCN3C(N)=O)CC2)c1.O=CO
InChIInChI=1S/C18H26N4O2.CH2O2/c1-13-4-2-5-15(12-13)21-10-7-14(8-11-21)20-17(23)16-6-3-9-22(16)18(19)24;2-1-3/h2,4-5,12,14,16H,3,6-11H2,1H3,(H2,19,24)(H,20,23);1H,(H,2,3)/t16-;/m0./s1
InChIKeyPAENKFIQRQLAFM-NTISSMGPSA-N
MW376.46 g/mol
LogP1.32
Rot. Bonds3

About formic acid;(2S)-2-N-[1-(3-methylphenyl)piperidin-4-yl]pyrrolidine-1,2-dicarboxamide

formic acid;(2S)-2-N-[1-(3-methylphenyl)piperidin-4-yl]pyrrolidine-1,2-dicarboxamide (PubChem CID 171689581) has the molecular formula C19H28N4O4 and a molecular weight of 376.46 g/mol. Its IUPAC name is formic acid;(2S)-2-N-[1-(3-methylphenyl)piperidin-4-yl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Nameformic acid;(2S)-2-N-[1-(3-methylphenyl)piperidin-4-yl]pyrrolidine-1,2-dicarboxamide
PubChem CID171689581
Molecular FormulaC19H28N4O4
Molecular Weight376.46 g/mol
Exact Mass376.21
IUPAC Nameformic acid;(2S)-2-N-[1-(3-methylphenyl)piperidin-4-yl]pyrrolidine-1,2-dicarboxamide
SMILESCc1cccc(N2CCC(NC(=O)[C@@H]3CCCN3C(N)=O)CC2)c1.O=CO
InChIInChI=1S/C18H26N4O2.CH2O2/c1-13-4-2-5-15(12-13)21-10-7-14(8-11-21)20-17(23)16-6-3-9-22(16)18(19)24;2-1-3/h2,4-5,12,14,16H,3,6-11H2,1H3,(H2,19,24)(H,20,23);1H,(H,2,3)/t16-;/m0./s1
InChIKeyPAENKFIQRQLAFM-NTISSMGPSA-N
XLogP1.32
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze formic acid;(2S)-2-N-[1-(3-methylphenyl)piperidin-4-yl]pyrrolidine-1,2-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of formic acid;(2S)-2-N-[1-(3-methylphenyl)piperidin-4-yl]pyrrolidine-1,2-dicarboxamide?
The IUPAC name of formic acid;(2S)-2-N-[1-(3-methylphenyl)piperidin-4-yl]pyrrolidine-1,2-dicarboxamide (CID 171689581) is formic acid;(2S)-2-N-[1-(3-methylphenyl)piperidin-4-yl]pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for formic acid;(2S)-2-N-[1-(3-methylphenyl)piperidin-4-yl]pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for formic acid;(2S)-2-N-[1-(3-methylphenyl)piperidin-4-yl]pyrrolidine-1,2-dicarboxamide is Cc1cccc(N2CCC(NC(=O)[C@@H]3CCCN3C(N)=O)CC2)c1.O=CO.
What is the InChIKey of formic acid;(2S)-2-N-[1-(3-methylphenyl)piperidin-4-yl]pyrrolidine-1,2-dicarboxamide?
The InChIKey is PAENKFIQRQLAFM-NTISSMGPSA-N. The full InChI is InChI=1S/C18H26N4O2.CH2O2/c1-13-4-2-5-15(12-13)21-10-7-14(8-11-21)20-17(23)16-6-3-9-22(16)18(19)24;2-1-3/h2,4-5,12,14,16H,3,6-11H2,1H3,(H2,19,24)(H,20,23);1H,(H,2,3)/t16-;/m0./s1.
What are the key properties of formic acid;(2S)-2-N-[1-(3-methylphenyl)piperidin-4-yl]pyrrolidine-1,2-dicarboxamide?
formic acid;(2S)-2-N-[1-(3-methylphenyl)piperidin-4-yl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 376.46 g/mol, XLogP of 1.32, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(2S)-2-N-[1-(3-methylphenyl)piperidin-4-yl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 171689581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).