benzyl 3-[(2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-4-yl)methyl]pyrrolidine-1-carboxylate

C21H20N2O6 — CID 58317204

IUPACbenzyl 3-[(2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-4-yl)methyl]pyrrolidine-1-carboxylate
SMILESO=C1Cc2oc(=O)cc(CC3CCN(C(=O)OCc4ccccc4)C3)c2C(=O)N1
InChIInChI=1S/C21H20N2O6/c24-17-10-16-19(20(26)22-17)15(9-18(25)29-16)8-14-6-7-23(11-14)21(27)28-12-13-4-2-1-3-5-13/h1-5,9,14H,6-8,10-12H2,(H,22,24,26)
InChIKeyAIUPERCTEUUNDH-UHFFFAOYSA-N
MW396.40 g/mol
LogP1.65
Rot. Bonds4

About benzyl 3-[(2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-4-yl)methyl]pyrrolidine-1-carboxylate

benzyl 3-[(2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-4-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 58317204) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is benzyl 3-[(2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-4-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[(2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-4-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID58317204
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Namebenzyl 3-[(2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-4-yl)methyl]pyrrolidine-1-carboxylate
SMILESO=C1Cc2oc(=O)cc(CC3CCN(C(=O)OCc4ccccc4)C3)c2C(=O)N1
InChIInChI=1S/C21H20N2O6/c24-17-10-16-19(20(26)22-17)15(9-18(25)29-16)8-14-6-7-23(11-14)21(27)28-12-13-4-2-1-3-5-13/h1-5,9,14H,6-8,10-12H2,(H,22,24,26)
InChIKeyAIUPERCTEUUNDH-UHFFFAOYSA-N
XLogP1.65
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl 3-[(2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-4-yl)methyl]pyrrolidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[4-Methyl-1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)pentan-3-yl] benzoate
CID 12120555
benzyl 4-[2-(2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-4-yl)ethyl]piperidine-1-carboxylate
CID 58317082
4-butyl-3-phenyl-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 58317137
4-[3-[1-(phenylmethoxymethyl)cyclopropyl]propyl]-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 58317188
4-(3-phenylmethoxypropyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 58317198
benzyl N-[3-(2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-4-yl)propyl]carbamate
CID 58317247
benzyl 3-[(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)methyl]pyrrolidine-1-carboxylate
CID 59304823
1-(6-Benzyloxycarbonylamino-hexanoyl)-4-oxo-pyrrolidine-3-carboxylic Acid Ethyl Ester
CID 68637397
[(2R)-3-[(6-butoxy-6-oxohexyl)amino]-2-(1-methylpyrrolidin-2-yl)-3-oxopropyl] benzoate
CID 70940415
4-O-benzyl 1-O-[(2-oxopyrrolidin-3-yl)methyl] (E)-but-2-enedioate
CID 122482247
3-[2-(4-Phenylmethoxycyclohexa-2,4-dien-1-yl)acetyl]-1,3-oxazolidin-2-one
CID 143046296
benzyl (3R)-7-(prop-2-enoylamino)-3-(pyrrolidine-1-carbonyl)heptanoate
CID 160956703

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-4-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-[(2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-4-yl)methyl]pyrrolidine-1-carboxylate (CID 58317204) is benzyl 3-[(2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-4-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[(2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-4-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-[(2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-4-yl)methyl]pyrrolidine-1-carboxylate is O=C1Cc2oc(=O)cc(CC3CCN(C(=O)OCc4ccccc4)C3)c2C(=O)N1.
What is the InChIKey of benzyl 3-[(2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-4-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is AIUPERCTEUUNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c24-17-10-16-19(20(26)22-17)15(9-18(25)29-16)8-14-6-7-23(11-14)21(27)28-12-13-4-2-1-3-5-13/h1-5,9,14H,6-8,10-12H2,(H,22,24,26).
What are the key properties of benzyl 3-[(2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-4-yl)methyl]pyrrolidine-1-carboxylate?
benzyl 3-[(2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-4-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 396.40 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-4-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58317204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).