1-O-tert-butyl 2-O-(6-ethyl-4-methyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate

C22H27NO6 — CID 2999462

IUPAC1-O-tert-butyl 2-O-(6-ethyl-4-methyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate
SMILESCCc1cc2c(C)cc(=O)oc2cc1OC(=O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H27NO6/c1-6-14-11-15-13(2)10-19(24)27-18(15)12-17(14)28-20(25)16-8-7-9-23(16)21(26)29-22(3,4)5/h10-12,16H,6-9H2,1-5H3
InChIKeyPEKSTCSHJJNYQZ-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.97
Rot. Bonds3

About 1-O-tert-butyl 2-O-(6-ethyl-4-methyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-(6-ethyl-4-methyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate (PubChem CID 2999462) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-(6-ethyl-4-methyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-(6-ethyl-4-methyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate
PubChem CID2999462
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name1-O-tert-butyl 2-O-(6-ethyl-4-methyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate
SMILESCCc1cc2c(C)cc(=O)oc2cc1OC(=O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H27NO6/c1-6-14-11-15-13(2)10-19(24)27-18(15)12-17(14)28-20(25)16-8-7-9-23(16)21(26)29-22(3,4)5/h10-12,16H,6-9H2,1-5H3
InChIKeyPEKSTCSHJJNYQZ-UHFFFAOYSA-N
XLogP3.97
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.97
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

1-{[(4-ethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-L-proline
CID 6352010
1-{[(4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]acetyl}-L-proline
CID 6352291
(2R)-1-[2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylic acid
CID 6569026
(2R)-1-[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylic acid
CID 6569385
(2R)-1-[2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxyacetyl]pyrrolidine-2-carboxylic acid
CID 6569514
(R)-1-(2-((4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy)acetyl)pyrrolidine-2-carboxylic acid
CID 6569556
(R)-1-(2-((8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy)acetyl)pyrrolidine-2-carboxylic acid
CID 6569645
(2R)-1-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]pyrrolidine-2-carboxamide
CID 16395487
(2S)-1-[2-[(8,8-dimethyl-2-oxidanylidene-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]ethanoyl]pyrrolidine-2-carboxylic acid
CID 16406618
(2S)-1-[2-[(4-butyl-8,8-dimethyl-2-oxidanylidene-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]ethanoyl]pyrrolidine-2-carboxylic acid
CID 16406742
(2S)-1-[2-[(3,4,8,8-tetramethyl-2-oxidanylidene-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]ethanoyl]pyrrolidine-2-carboxylic acid
CID 16406937
5,7-Dimethoxy-8-[1-(4-methoxyphenyl)-3-oxo-3-pyrrolidin-1-ylpropyl]chromen-2-one
CID 16746284

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-(6-ethyl-4-methyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-(6-ethyl-4-methyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate (CID 2999462) is 1-O-tert-butyl 2-O-(6-ethyl-4-methyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-(6-ethyl-4-methyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-(6-ethyl-4-methyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate is CCc1cc2c(C)cc(=O)oc2cc1OC(=O)C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-(6-ethyl-4-methyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate?
The InChIKey is PEKSTCSHJJNYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6/c1-6-14-11-15-13(2)10-19(24)27-18(15)12-17(14)28-20(25)16-8-7-9-23(16)21(26)29-22(3,4)5/h10-12,16H,6-9H2,1-5H3.
What are the key properties of 1-O-tert-butyl 2-O-(6-ethyl-4-methyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-(6-ethyl-4-methyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate has a molecular weight of 401.46 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-(6-ethyl-4-methyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 2999462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).