(2-oxochromen-7-yl) (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate

C22H17NO7 — CID 8921162

IUPAC(2-oxochromen-7-yl) (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
SMILESO=C(Oc1ccc2ccc(=O)oc2c1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C22H17NO7/c24-20-9-14(12-23(20)15-3-5-17-19(10-15)28-8-7-27-17)22(26)29-16-4-1-13-2-6-21(25)30-18(13)11-16/h1-6,10-11,14H,7-9,12H2/t14-/m0/s1
InChIKeyDMLRPDIZFJAMCO-AWEZNQCLSA-N
MW407.38 g/mol
LogP2.52
Rot. Bonds3

About (2-oxochromen-7-yl) (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate

(2-oxochromen-7-yl) (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 8921162) has the molecular formula C22H17NO7 and a molecular weight of 407.38 g/mol. Its IUPAC name is (2-oxochromen-7-yl) (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(2-oxochromen-7-yl) (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
PubChem CID8921162
Molecular FormulaC22H17NO7
Molecular Weight407.38 g/mol
Exact Mass407.10
IUPAC Name(2-oxochromen-7-yl) (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
SMILESO=C(Oc1ccc2ccc(=O)oc2c1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C22H17NO7/c24-20-9-14(12-23(20)15-3-5-17-19(10-15)28-8-7-27-17)22(26)29-16-4-1-13-2-6-21(25)30-18(13)11-16/h1-6,10-11,14H,7-9,12H2/t14-/m0/s1
InChIKeyDMLRPDIZFJAMCO-AWEZNQCLSA-N
XLogP2.52
TPSA95.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzodioxol-5-yl (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 7913319
(3-methylphenyl) (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 7741197
methyl (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 94077453
(4-fluorophenyl) (3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carboxylate
CID 31860794
(2,5-dichlorophenyl) (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 7918211
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50879370
(4-chloro-2-methylphenyl) (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 7698634
(2-chloro-5-methylphenyl) (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 7984932
[2-(1-benzofuran-2-yl)-2-oxoethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 41123905
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 2640218
(4-methoxyphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057140
(2-fluorophenyl)methyl (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 8961518

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-7-yl) (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (2-oxochromen-7-yl) (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate (CID 8921162) is (2-oxochromen-7-yl) (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (2-oxochromen-7-yl) (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (2-oxochromen-7-yl) (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate is O=C(Oc1ccc2ccc(=O)oc2c1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of (2-oxochromen-7-yl) (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is DMLRPDIZFJAMCO-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H17NO7/c24-20-9-14(12-23(20)15-3-5-17-19(10-15)28-8-7-27-17)22(26)29-16-4-1-13-2-6-21(25)30-18(13)11-16/h1-6,10-11,14H,7-9,12H2/t14-/m0/s1.
What are the key properties of (2-oxochromen-7-yl) (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?
(2-oxochromen-7-yl) (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 407.38 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl) (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 8921162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).