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

C20H22ClNO6 — CID 3277960

IUPAC1-O-tert-butyl 2-O-(6-chloro-4-methyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate
SMILESCc1cc(=O)oc2cc(OC(=O)C3CCCN3C(=O)OC(C)(C)C)c(Cl)cc12
InChIInChI=1S/C20H22ClNO6/c1-11-8-17(23)26-15-10-16(13(21)9-12(11)15)27-18(24)14-6-5-7-22(14)19(25)28-20(2,3)4/h8-10,14H,5-7H2,1-4H3
InChIKeyFDJONCLXEUYCLX-UHFFFAOYSA-N
MW407.85 g/mol
LogP4.06
Rot. Bonds2

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

1-O-tert-butyl 2-O-(6-chloro-4-methyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate (PubChem CID 3277960) has the molecular formula C20H22ClNO6 and a molecular weight of 407.85 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-(6-chloro-4-methyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-(6-chloro-4-methyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate
PubChem CID3277960
Molecular FormulaC20H22ClNO6
Molecular Weight407.85 g/mol
Exact Mass407.11
IUPAC Name1-O-tert-butyl 2-O-(6-chloro-4-methyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate
SMILESCc1cc(=O)oc2cc(OC(=O)C3CCCN3C(=O)OC(C)(C)C)c(Cl)cc12
InChIInChI=1S/C20H22ClNO6/c1-11-8-17(23)26-15-10-16(13(21)9-12(11)15)27-18(24)14-6-5-7-22(14)19(25)28-20(2,3)4/h8-10,14H,5-7H2,1-4H3
InChIKeyFDJONCLXEUYCLX-UHFFFAOYSA-N
XLogP4.06
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 54.06
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-(4-butyl-6-chloro-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate
CID 3718983
tert-butyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate
CID 854694
(6-chloro-4-methyl-2-oxochromen-7-yl) 2-bromoacetate
CID 125495360
(6-chloro-4-methyl-2-oxochromen-7-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 2041366
2-O-tert-butyl 1-O-(2-oxo-4-phenylchromen-7-yl) pyrrolidine-1,2-dicarboxylate
CID 23880503
1-O-tert-butyl 2-O-(3-methylphenyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 87040071
1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate
CID 14237873
6-chloro-4-methyl-7-(2-oxo-2-pyrrolidin-1-ylethoxy)chromen-2-one
CID 7468971
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
2-O-(5-amino-2-bromo-6-methoxy-3-pyridinyl) 1-O-tert-butyl (2R)-pyrrolidine-1,2-dicarboxylate
CID 174334356
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
1-O-tert-butyl 2-O-[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] pyrrolidine-1,2-dicarboxylate
CID 3822436

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-(6-chloro-4-methyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-(6-chloro-4-methyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate (CID 3277960) is 1-O-tert-butyl 2-O-(6-chloro-4-methyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-(6-chloro-4-methyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-(6-chloro-4-methyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate is Cc1cc(=O)oc2cc(OC(=O)C3CCCN3C(=O)OC(C)(C)C)c(Cl)cc12.
What is the InChIKey of 1-O-tert-butyl 2-O-(6-chloro-4-methyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate?
The InChIKey is FDJONCLXEUYCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO6/c1-11-8-17(23)26-15-10-16(13(21)9-12(11)15)27-18(24)14-6-5-7-22(14)19(25)28-20(2,3)4/h8-10,14H,5-7H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-(6-chloro-4-methyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-(6-chloro-4-methyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate has a molecular weight of 407.85 g/mol, XLogP of 4.06, 2 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-chloro-4-methyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 3277960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).