1-O-benzyl 2-O-(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) pyrrolidine-1,2-dicarboxylate

C25H23NO6 — CID 4904399

IUPAC1-O-benzyl 2-O-(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) pyrrolidine-1,2-dicarboxylate
SMILESO=C(Oc1ccc2c3c(c(=O)oc2c1)CCC3)C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C25H23NO6/c27-23-20-9-4-8-18(20)19-12-11-17(14-22(19)32-23)31-24(28)21-10-5-13-26(21)25(29)30-15-16-6-2-1-3-7-16/h1-3,6-7,11-12,14,21H,4-5,8-10,13,15H2
InChIKeyMQMGAKNWVAEYJX-UHFFFAOYSA-N
MW433.46 g/mol
LogP3.99
Rot. Bonds4

About 1-O-benzyl 2-O-(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) pyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) pyrrolidine-1,2-dicarboxylate (PubChem CID 4904399) has the molecular formula C25H23NO6 and a molecular weight of 433.46 g/mol. Its IUPAC name is 1-O-benzyl 2-O-(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) pyrrolidine-1,2-dicarboxylate
PubChem CID4904399
Molecular FormulaC25H23NO6
Molecular Weight433.46 g/mol
Exact Mass433.15
IUPAC Name1-O-benzyl 2-O-(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) pyrrolidine-1,2-dicarboxylate
SMILESO=C(Oc1ccc2c3c(c(=O)oc2c1)CCC3)C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C25H23NO6/c27-23-20-9-4-8-18(20)19-12-11-17(14-22(19)32-23)31-24(28)21-10-5-13-26(21)25(29)30-15-16-6-2-1-3-7-16/h1-3,6-7,11-12,14,21H,4-5,8-10,13,15H2
InChIKeyMQMGAKNWVAEYJX-UHFFFAOYSA-N
XLogP3.99
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 23746376
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) cyclopentanecarboxylate
CID 18266819
1-O-benzyl 2-O-(3,4,8-trimethyl-2-oxochromen-7-yl) (2R)-pyrrolidine-1,2-dicarboxylate
CID 6573823
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 4874980
(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 5180770
1-O-benzyl 2-O-(6-chloro-4-ethyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate
CID 4905568
1-O-benzyl 2-O-(2,5-dioxopyrrolidin-1-yl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 853482
benzyl 2-benzoylpyrrolidine-1-carboxylate
CID 110357682
1-hydroxypyrrolidine-2,5-dione;(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70459908
1-O-benzyl 2-O-(2-phenylethyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 139386187
1-O-benzyl 2-O-[[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxymethyl]-2-pyridinyl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 10603664
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) acetate
CID 764192

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) pyrrolidine-1,2-dicarboxylate (CID 4904399) is 1-O-benzyl 2-O-(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) pyrrolidine-1,2-dicarboxylate is O=C(Oc1ccc2c3c(c(=O)oc2c1)CCC3)C1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) pyrrolidine-1,2-dicarboxylate?
The InChIKey is MQMGAKNWVAEYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO6/c27-23-20-9-4-8-18(20)19-12-11-17(14-22(19)32-23)31-24(28)21-10-5-13-26(21)25(29)30-15-16-6-2-1-3-7-16/h1-3,6-7,11-12,14,21H,4-5,8-10,13,15H2.
What are the key properties of 1-O-benzyl 2-O-(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) pyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) pyrrolidine-1,2-dicarboxylate has a molecular weight of 433.46 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 4904399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).