2-O-tert-butyl 1-O-(2-oxo-4-phenylchromen-7-yl) pyrrolidine-1,2-dicarboxylate

C25H25NO6 — CID 23880503

IUPAC2-O-tert-butyl 1-O-(2-oxo-4-phenylchromen-7-yl) pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CCCN1C(=O)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C25H25NO6/c1-25(2,3)32-23(28)20-10-7-13-26(20)24(29)30-17-11-12-18-19(16-8-5-4-6-9-16)15-22(27)31-21(18)14-17/h4-6,8-9,11-12,14-15,20H,7,10,13H2,1-3H3
InChIKeyQZMXIPOVRUGBNG-UHFFFAOYSA-N
MW435.48 g/mol
LogP4.76
Rot. Bonds3

About 2-O-tert-butyl 1-O-(2-oxo-4-phenylchromen-7-yl) pyrrolidine-1,2-dicarboxylate

2-O-tert-butyl 1-O-(2-oxo-4-phenylchromen-7-yl) pyrrolidine-1,2-dicarboxylate (PubChem CID 23880503) has the molecular formula C25H25NO6 and a molecular weight of 435.48 g/mol. Its IUPAC name is 2-O-tert-butyl 1-O-(2-oxo-4-phenylchromen-7-yl) pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 1-O-(2-oxo-4-phenylchromen-7-yl) pyrrolidine-1,2-dicarboxylate
PubChem CID23880503
Molecular FormulaC25H25NO6
Molecular Weight435.48 g/mol
Exact Mass435.17
IUPAC Name2-O-tert-butyl 1-O-(2-oxo-4-phenylchromen-7-yl) pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CCCN1C(=O)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C25H25NO6/c1-25(2,3)32-23(28)20-10-7-13-26(20)24(29)30-17-11-12-18-19(16-8-5-4-6-9-16)15-22(27)31-21(18)14-17/h4-6,8-9,11-12,14-15,20H,7,10,13H2,1-3H3
InChIKeyQZMXIPOVRUGBNG-UHFFFAOYSA-N
XLogP4.76
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]pyrrolidine-2-carboxamide
CID 39377528
1-O-tert-butyl 2-O-[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] pyrrolidine-1,2-dicarboxylate
CID 3822436
tert-butyl 2-(2-oxo-4-phenylchromen-7-yl)oxyacetate
CID 988853
7-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-4-phenylchromen-2-one
CID 7420701
1-O-tert-butyl 2-O-(6-chloro-4-methyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate
CID 3277960
tert-butyl (2S)-1-benzoylpyrrolidine-2-carboxylate
CID 81004052
tert-butyl (2R)-1-benzoylpyrrolidine-2-carboxylate
CID 81002194
2-O-tert-butyl 1-O-[4-(5,6-dimethoxy-4-oxo-7-propan-2-yloxychromen-2-yl)sulfanylphenyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 139761208
1-O-benzyl 2-O-(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) pyrrolidine-1,2-dicarboxylate
CID 4904399
4-[(2-oxo-4-phenylchromen-7-yl)oxymethyl]benzoic acid
CID 989087
1-O-tert-butyl 2-O-[2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzofuran-3-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 59611081
ethyl (3S)-1-[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-3-carboxylate
CID 146319440

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 1-O-(2-oxo-4-phenylchromen-7-yl) pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 1-O-(2-oxo-4-phenylchromen-7-yl) pyrrolidine-1,2-dicarboxylate (CID 23880503) is 2-O-tert-butyl 1-O-(2-oxo-4-phenylchromen-7-yl) pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 1-O-(2-oxo-4-phenylchromen-7-yl) pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 1-O-(2-oxo-4-phenylchromen-7-yl) pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)C1CCCN1C(=O)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1.
What is the InChIKey of 2-O-tert-butyl 1-O-(2-oxo-4-phenylchromen-7-yl) pyrrolidine-1,2-dicarboxylate?
The InChIKey is QZMXIPOVRUGBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO6/c1-25(2,3)32-23(28)20-10-7-13-26(20)24(29)30-17-11-12-18-19(16-8-5-4-6-9-16)15-22(27)31-21(18)14-17/h4-6,8-9,11-12,14-15,20H,7,10,13H2,1-3H3.
What are the key properties of 2-O-tert-butyl 1-O-(2-oxo-4-phenylchromen-7-yl) pyrrolidine-1,2-dicarboxylate?
2-O-tert-butyl 1-O-(2-oxo-4-phenylchromen-7-yl) pyrrolidine-1,2-dicarboxylate has a molecular weight of 435.48 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 1-O-(2-oxo-4-phenylchromen-7-yl) pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 23880503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).