3-pyridin-3-ylpropyl (2S)-1-(4-methyl-2-oxopentanoyl)pyrrolidine-2-carboxylate

C19H26N2O4 — CID 12050236

IUPAC3-pyridin-3-ylpropyl (2S)-1-(4-methyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
SMILESCC(C)CC(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1cccnc1
InChIInChI=1S/C19H26N2O4/c1-14(2)12-17(22)18(23)21-10-4-8-16(21)19(24)25-11-5-7-15-6-3-9-20-13-15/h3,6,9,13-14,16H,4-5,7-8,10-12H2,1-2H3/t16-/m0/s1
InChIKeyFSFOZWCLUWCAGS-INIZCTEOSA-N
MW346.43 g/mol
LogP2.16
Rot. Bonds8

About 3-pyridin-3-ylpropyl (2S)-1-(4-methyl-2-oxopentanoyl)pyrrolidine-2-carboxylate

3-pyridin-3-ylpropyl (2S)-1-(4-methyl-2-oxopentanoyl)pyrrolidine-2-carboxylate (PubChem CID 12050236) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is 3-pyridin-3-ylpropyl (2S)-1-(4-methyl-2-oxopentanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name3-pyridin-3-ylpropyl (2S)-1-(4-methyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
PubChem CID12050236
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name3-pyridin-3-ylpropyl (2S)-1-(4-methyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
SMILESCC(C)CC(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1cccnc1
InChIInChI=1S/C19H26N2O4/c1-14(2)12-17(22)18(23)21-10-4-8-16(21)19(24)25-11-5-7-15-6-3-9-20-13-15/h3,6,9,13-14,16H,4-5,7-8,10-12H2,1-2H3/t16-/m0/s1
InChIKeyFSFOZWCLUWCAGS-INIZCTEOSA-N
XLogP2.16
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-ylpropyl (2S)-1-(4-methyl-2-oxopentanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of 3-pyridin-3-ylpropyl (2S)-1-(4-methyl-2-oxopentanoyl)pyrrolidine-2-carboxylate (CID 12050236) is 3-pyridin-3-ylpropyl (2S)-1-(4-methyl-2-oxopentanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for 3-pyridin-3-ylpropyl (2S)-1-(4-methyl-2-oxopentanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for 3-pyridin-3-ylpropyl (2S)-1-(4-methyl-2-oxopentanoyl)pyrrolidine-2-carboxylate is CC(C)CC(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1cccnc1.
What is the InChIKey of 3-pyridin-3-ylpropyl (2S)-1-(4-methyl-2-oxopentanoyl)pyrrolidine-2-carboxylate?
The InChIKey is FSFOZWCLUWCAGS-INIZCTEOSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-14(2)12-17(22)18(23)21-10-4-8-16(21)19(24)25-11-5-7-15-6-3-9-20-13-15/h3,6,9,13-14,16H,4-5,7-8,10-12H2,1-2H3/t16-/m0/s1.
What are the key properties of 3-pyridin-3-ylpropyl (2S)-1-(4-methyl-2-oxopentanoyl)pyrrolidine-2-carboxylate?
3-pyridin-3-ylpropyl (2S)-1-(4-methyl-2-oxopentanoyl)pyrrolidine-2-carboxylate has a molecular weight of 346.43 g/mol, XLogP of 2.16, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-ylpropyl (2S)-1-(4-methyl-2-oxopentanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 12050236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).