tert-butyl 3-fluoropyrrolidine-1-carboxylate;tert-butyl 2-[5-(2-formyl-1,3-dioxoinden-5-yl)-1,3-dioxoindene-2-carbonyl]pyrrolidine-1-carboxylate

C38H41FN2O10 — CID 163236794

IUPACtert-butyl 3-fluoropyrrolidine-1-carboxylate;tert-butyl 2-[5-(2-formyl-1,3-dioxoinden-5-yl)-1,3-dioxoindene-2-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)C1.CC(C)(C)OC(=O)N1CCCC1C(=O)C1C(=O)c2ccc(-c3ccc4c(c3)C(=O)C(C=O)C4=O)cc2C1=O
InChIInChI=1S/C29H25NO8.C9H16FNO2/c1-29(2,3)38-28(37)30-10-4-5-21(30)27(36)22-25(34)17-9-7-15(12-19(17)26(22)35)14-6-8-16-18(11-14)24(33)20(13-31)23(16)32;1-9(2,3)13-8(12)11-5-4-7(10)6-11/h6-9,11-13,20-22H,4-5,10H2,1-3H3;7H,4-6H2,1-3H3
InChIKeyZBDYXZSWEQAVSM-UHFFFAOYSA-N
MW704.75 g/mol
LogP5.48
Rot. Bonds4

About tert-butyl 3-fluoropyrrolidine-1-carboxylate;tert-butyl 2-[5-(2-formyl-1,3-dioxoinden-5-yl)-1,3-dioxoindene-2-carbonyl]pyrrolidine-1-carboxylate

tert-butyl 3-fluoropyrrolidine-1-carboxylate;tert-butyl 2-[5-(2-formyl-1,3-dioxoinden-5-yl)-1,3-dioxoindene-2-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 163236794) has the molecular formula C38H41FN2O10 and a molecular weight of 704.75 g/mol. Its IUPAC name is tert-butyl 3-fluoropyrrolidine-1-carboxylate;tert-butyl 2-[5-(2-formyl-1,3-dioxoinden-5-yl)-1,3-dioxoindene-2-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoropyrrolidine-1-carboxylate;tert-butyl 2-[5-(2-formyl-1,3-dioxoinden-5-yl)-1,3-dioxoindene-2-carbonyl]pyrrolidine-1-carboxylate
PubChem CID163236794
Molecular FormulaC38H41FN2O10
Molecular Weight704.75 g/mol
Exact Mass704.27
IUPAC Nametert-butyl 3-fluoropyrrolidine-1-carboxylate;tert-butyl 2-[5-(2-formyl-1,3-dioxoinden-5-yl)-1,3-dioxoindene-2-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)C1.CC(C)(C)OC(=O)N1CCCC1C(=O)C1C(=O)c2ccc(-c3ccc4c(c3)C(=O)C(C=O)C4=O)cc2C1=O
InChIInChI=1S/C29H25NO8.C9H16FNO2/c1-29(2,3)38-28(37)30-10-4-5-21(30)27(36)22-25(34)17-9-7-15(12-19(17)26(22)35)14-6-8-16-18(11-14)24(33)20(13-31)23(16)32;1-9(2,3)13-8(12)11-5-4-7(10)6-11/h6-9,11-13,20-22H,4-5,10H2,1-3H3;7H,4-6H2,1-3H3
InChIKeyZBDYXZSWEQAVSM-UHFFFAOYSA-N
XLogP5.48
TPSA161.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.75
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]-1,3-dioxoindene-5-carbonyl]-1,3-dioxoindene-2-carbonyl]piperidine-1-carboxylate
CID 163236837
bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-acetylpiperidine-1-carboxylate
CID 68919056
4-[4-(4-carboxyphenyl)-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]benzoic acid
CID 132962116
tert-butyl 2-(2,2-dimethylpropanoyl)pyrrolidine-1-carboxylate
CID 15309799
tert-butyl (2S)-2-carbonofluoridoylpyrrolidine-1-carboxylate
CID 10878587
1-O-tert-butyl 2-O-(1,3-dioxoisoindol-2-yl) pyrrolidine-1,2-dicarboxylate
CID 132533225
(2S)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid
CID 95387291
tert-butyl (3S,4R)-3-fluoro-4-formylpiperidine-1-carboxylate
CID 97289468
tert-butyl 2-[3-[4-[1-deuterio-5-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxoprop-1-ynyl]phenyl]pyrrol-2-yl]phenyl]prop-2-ynoyl]pyrrolidine-1-carboxylate
CID 59616834
tert-butyl 2-(2-formylpyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 18699591
tert-butyl (2S)-2-(2-fluoro-4-pyridinyl)pyrrolidine-1-carboxylate
CID 138979839
tert-butyl (2S)-2-[[3-methyl-4-[2-methyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 118691654

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoropyrrolidine-1-carboxylate;tert-butyl 2-[5-(2-formyl-1,3-dioxoinden-5-yl)-1,3-dioxoindene-2-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-fluoropyrrolidine-1-carboxylate;tert-butyl 2-[5-(2-formyl-1,3-dioxoinden-5-yl)-1,3-dioxoindene-2-carbonyl]pyrrolidine-1-carboxylate (CID 163236794) is tert-butyl 3-fluoropyrrolidine-1-carboxylate;tert-butyl 2-[5-(2-formyl-1,3-dioxoinden-5-yl)-1,3-dioxoindene-2-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoropyrrolidine-1-carboxylate;tert-butyl 2-[5-(2-formyl-1,3-dioxoinden-5-yl)-1,3-dioxoindene-2-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-fluoropyrrolidine-1-carboxylate;tert-butyl 2-[5-(2-formyl-1,3-dioxoinden-5-yl)-1,3-dioxoindene-2-carbonyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)C1.CC(C)(C)OC(=O)N1CCCC1C(=O)C1C(=O)c2ccc(-c3ccc4c(c3)C(=O)C(C=O)C4=O)cc2C1=O.
What is the InChIKey of tert-butyl 3-fluoropyrrolidine-1-carboxylate;tert-butyl 2-[5-(2-formyl-1,3-dioxoinden-5-yl)-1,3-dioxoindene-2-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is ZBDYXZSWEQAVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO8.C9H16FNO2/c1-29(2,3)38-28(37)30-10-4-5-21(30)27(36)22-25(34)17-9-7-15(12-19(17)26(22)35)14-6-8-16-18(11-14)24(33)20(13-31)23(16)32;1-9(2,3)13-8(12)11-5-4-7(10)6-11/h6-9,11-13,20-22H,4-5,10H2,1-3H3;7H,4-6H2,1-3H3.
What are the key properties of tert-butyl 3-fluoropyrrolidine-1-carboxylate;tert-butyl 2-[5-(2-formyl-1,3-dioxoinden-5-yl)-1,3-dioxoindene-2-carbonyl]pyrrolidine-1-carboxylate?
tert-butyl 3-fluoropyrrolidine-1-carboxylate;tert-butyl 2-[5-(2-formyl-1,3-dioxoinden-5-yl)-1,3-dioxoindene-2-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 704.75 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoropyrrolidine-1-carboxylate;tert-butyl 2-[5-(2-formyl-1,3-dioxoinden-5-yl)-1,3-dioxoindene-2-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 163236794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).