1-O-benzyl 2-O-(3,4,8-trimethyl-2-oxochromen-7-yl) (2R)-pyrrolidine-1,2-dicarboxylate

C25H25NO6 — CID 6573823

IUPAC1-O-benzyl 2-O-(3,4,8-trimethyl-2-oxochromen-7-yl) (2R)-pyrrolidine-1,2-dicarboxylate
SMILESCc1c(C)c2ccc(OC(=O)[C@H]3CCCN3C(=O)OCc3ccccc3)c(C)c2oc1=O
InChIInChI=1S/C25H25NO6/c1-15-16(2)23(27)32-22-17(3)21(12-11-19(15)22)31-24(28)20-10-7-13-26(20)25(29)30-14-18-8-5-4-6-9-18/h4-6,8-9,11-12,20H,7,10,13-14H2,1-3H3/t20-/m1/s1
InChIKeyXFWOLJATVCQZLU-HXUWFJFHSA-N
MW435.48 g/mol
LogP4.42
Rot. Bonds4

About 1-O-benzyl 2-O-(3,4,8-trimethyl-2-oxochromen-7-yl) (2R)-pyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-(3,4,8-trimethyl-2-oxochromen-7-yl) (2R)-pyrrolidine-1,2-dicarboxylate (PubChem CID 6573823) has the molecular formula C25H25NO6 and a molecular weight of 435.48 g/mol. Its IUPAC name is 1-O-benzyl 2-O-(3,4,8-trimethyl-2-oxochromen-7-yl) (2R)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-(3,4,8-trimethyl-2-oxochromen-7-yl) (2R)-pyrrolidine-1,2-dicarboxylate
PubChem CID6573823
Molecular FormulaC25H25NO6
Molecular Weight435.48 g/mol
Exact Mass435.17
IUPAC Name1-O-benzyl 2-O-(3,4,8-trimethyl-2-oxochromen-7-yl) (2R)-pyrrolidine-1,2-dicarboxylate
SMILESCc1c(C)c2ccc(OC(=O)[C@H]3CCCN3C(=O)OCc3ccccc3)c(C)c2oc1=O
InChIInChI=1S/C25H25NO6/c1-15-16(2)23(27)32-22-17(3)21(12-11-19(15)22)31-24(28)20-10-7-13-26(20)25(29)30-14-18-8-5-4-6-9-18/h4-6,8-9,11-12,20H,7,10,13-14H2,1-3H3/t20-/m1/s1
InChIKeyXFWOLJATVCQZLU-HXUWFJFHSA-N
XLogP4.42
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.42
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-benzyl 2-O-(6-chloro-4-ethyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate
CID 4905568
1-O-benzyl 2-O-propyl pyrrolidine-1,2-dicarboxylate
CID 91699700
1-O-benzyl 2-O-(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) pyrrolidine-1,2-dicarboxylate
CID 4904399
1-O-benzyl 2-O-(2-phenylethyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 139386187
methyl (2S)-1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 118687273
methyl (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 12859190
1-O-benzyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane;2-methylprop-1-ene
CID 143105082
1-O-benzyl 2-O-[[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxymethyl]-2-pyridinyl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 10603664
1-O-benzyl 2-O-(2,5-dioxopyrrolidin-1-yl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 853482
1-O-benzyl 2-O-[2-(3,5-dimethoxy-4-methylphenyl)ethyl] (2S)-piperidine-1,2-dicarboxylate
CID 160819971
benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385
1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
CID 3340153

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-(3,4,8-trimethyl-2-oxochromen-7-yl) (2R)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-(3,4,8-trimethyl-2-oxochromen-7-yl) (2R)-pyrrolidine-1,2-dicarboxylate (CID 6573823) is 1-O-benzyl 2-O-(3,4,8-trimethyl-2-oxochromen-7-yl) (2R)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-(3,4,8-trimethyl-2-oxochromen-7-yl) (2R)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-(3,4,8-trimethyl-2-oxochromen-7-yl) (2R)-pyrrolidine-1,2-dicarboxylate is Cc1c(C)c2ccc(OC(=O)[C@H]3CCCN3C(=O)OCc3ccccc3)c(C)c2oc1=O.
What is the InChIKey of 1-O-benzyl 2-O-(3,4,8-trimethyl-2-oxochromen-7-yl) (2R)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is XFWOLJATVCQZLU-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H25NO6/c1-15-16(2)23(27)32-22-17(3)21(12-11-19(15)22)31-24(28)20-10-7-13-26(20)25(29)30-14-18-8-5-4-6-9-18/h4-6,8-9,11-12,20H,7,10,13-14H2,1-3H3/t20-/m1/s1.
What are the key properties of 1-O-benzyl 2-O-(3,4,8-trimethyl-2-oxochromen-7-yl) (2R)-pyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-(3,4,8-trimethyl-2-oxochromen-7-yl) (2R)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 435.48 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-(3,4,8-trimethyl-2-oxochromen-7-yl) (2R)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 6573823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).