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

C23H28ClNO6 — CID 3718983

IUPAC1-O-tert-butyl 2-O-(4-butyl-6-chloro-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate
SMILESCCCCc1cc(=O)oc2cc(OC(=O)C3CCCN3C(=O)OC(C)(C)C)c(Cl)cc12
InChIInChI=1S/C23H28ClNO6/c1-5-6-8-14-11-20(26)29-18-13-19(16(24)12-15(14)18)30-21(27)17-9-7-10-25(17)22(28)31-23(2,3)4/h11-13,17H,5-10H2,1-4H3
InChIKeyTYUTUABMUHOAQV-UHFFFAOYSA-N
MW449.93 g/mol
LogP5.09
Rot. Bonds5

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

1-O-tert-butyl 2-O-(4-butyl-6-chloro-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate (PubChem CID 3718983) has the molecular formula C23H28ClNO6 and a molecular weight of 449.93 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-(4-butyl-6-chloro-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-(4-butyl-6-chloro-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate
PubChem CID3718983
Molecular FormulaC23H28ClNO6
Molecular Weight449.93 g/mol
Exact Mass449.16
IUPAC Name1-O-tert-butyl 2-O-(4-butyl-6-chloro-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate
SMILESCCCCc1cc(=O)oc2cc(OC(=O)C3CCCN3C(=O)OC(C)(C)C)c(Cl)cc12
InChIInChI=1S/C23H28ClNO6/c1-5-6-8-14-11-20(26)29-18-13-19(16(24)12-15(14)18)30-21(27)17-9-7-10-25(17)22(28)31-23(2,3)4/h11-13,17H,5-10H2,1-4H3
InChIKeyTYUTUABMUHOAQV-UHFFFAOYSA-N
XLogP5.09
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.93
LogP ≤ 55.09
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-O-tert-butyl 2-O-(6-chloro-4-methyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate
CID 3277960
(4-butyl-6-chloro-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 3447835
7-butoxy-6-chloro-4-propylchromen-2-one
CID 2222811
(6-chloro-4-ethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 4637000
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
7-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-4-butyl-6-chlorochromen-2-one
CID 6570640
(2R)-2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxypropanoic acid
CID 938033
4-butyl-6-chloro-7-[2-(4-fluorophenyl)-2-oxoethoxy]chromen-2-one
CID 2254928
(4-butyl-6-chloro-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
CID 5238919
1-O-tert-butyl 2-O-hex-1-en-2-yl pyrrolidine-1,2-dicarboxylate
CID 73010431
2-O-tert-butyl 1-O-(2-oxo-4-phenylchromen-7-yl) pyrrolidine-1,2-dicarboxylate
CID 23880503
2-O-[2-[7-(2-bromoacetyl)dibenzofuran-3-yl]-2-oxoethyl] 1-O-tert-butyl (2R)-pyrrolidine-1,2-dicarboxylate
CID 91271855

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-(4-butyl-6-chloro-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-(4-butyl-6-chloro-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate (CID 3718983) is 1-O-tert-butyl 2-O-(4-butyl-6-chloro-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-(4-butyl-6-chloro-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-(4-butyl-6-chloro-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate is CCCCc1cc(=O)oc2cc(OC(=O)C3CCCN3C(=O)OC(C)(C)C)c(Cl)cc12.
What is the InChIKey of 1-O-tert-butyl 2-O-(4-butyl-6-chloro-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate?
The InChIKey is TYUTUABMUHOAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClNO6/c1-5-6-8-14-11-20(26)29-18-13-19(16(24)12-15(14)18)30-21(27)17-9-7-10-25(17)22(28)31-23(2,3)4/h11-13,17H,5-10H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-(4-butyl-6-chloro-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-(4-butyl-6-chloro-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate has a molecular weight of 449.93 g/mol, XLogP of 5.09, 5 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-(4-butyl-6-chloro-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 3718983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).