tert-butyl N-[1-[(2S)-2-formylpyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate

C19H30N2O5 — CID 143826559

IUPACtert-butyl N-[1-[(2S)-2-formylpyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate
SMILESCC(C)=CC(=O)CCC(NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C19H30N2O5/c1-13(2)11-15(23)8-9-16(20-18(25)26-19(3,4)5)17(24)21-10-6-7-14(21)12-22/h11-12,14,16H,6-10H2,1-5H3,(H,20,25)/t14-,16?/m0/s1
InChIKeyBJSPKQZSDCAZDJ-LBAUFKAWSA-N
MW366.46 g/mol
LogP2.39
Rot. Bonds7

About tert-butyl N-[1-[(2S)-2-formylpyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate

tert-butyl N-[1-[(2S)-2-formylpyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate (PubChem CID 143826559) has the molecular formula C19H30N2O5 and a molecular weight of 366.46 g/mol. Its IUPAC name is tert-butyl N-[1-[(2S)-2-formylpyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(2S)-2-formylpyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate
PubChem CID143826559
Molecular FormulaC19H30N2O5
Molecular Weight366.46 g/mol
Exact Mass366.22
IUPAC Nametert-butyl N-[1-[(2S)-2-formylpyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate
SMILESCC(C)=CC(=O)CCC(NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C19H30N2O5/c1-13(2)11-15(23)8-9-16(20-18(25)26-19(3,4)5)17(24)21-10-6-7-14(21)12-22/h11-12,14,16H,6-10H2,1-5H3,(H,20,25)/t14-,16?/m0/s1
InChIKeyBJSPKQZSDCAZDJ-LBAUFKAWSA-N
XLogP2.39
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 3063137
tert-butyl N-[(E,2S)-1-(2-carbamoylpyrrolidin-1-yl)-6-methyl-1,5-dioxooct-6-en-2-yl]carbamate
CID 70261060
tert-butyl N-[(2S)-1-[(2S,3R)-2-[(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate
CID 163514664
(2S)-1-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 11902916
1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 133124873
tert-butyl 2-formylpiperidine-1-carboxylate;ethane
CID 145071320
tert-butyl N-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
CID 54377950
(2R)-3-[[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 70123562
methyl 1-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 73191266
(2S)-1-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylic acid
CID 25067881
tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 11441664
tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-formylpyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate
CID 156628381

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2S)-2-formylpyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(2S)-2-formylpyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate (CID 143826559) is tert-butyl N-[1-[(2S)-2-formylpyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(2S)-2-formylpyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(2S)-2-formylpyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate is CC(C)=CC(=O)CCC(NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C=O.
What is the InChIKey of tert-butyl N-[1-[(2S)-2-formylpyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate?
The InChIKey is BJSPKQZSDCAZDJ-LBAUFKAWSA-N. The full InChI is InChI=1S/C19H30N2O5/c1-13(2)11-15(23)8-9-16(20-18(25)26-19(3,4)5)17(24)21-10-6-7-14(21)12-22/h11-12,14,16H,6-10H2,1-5H3,(H,20,25)/t14-,16?/m0/s1.
What are the key properties of tert-butyl N-[1-[(2S)-2-formylpyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate?
tert-butyl N-[1-[(2S)-2-formylpyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate has a molecular weight of 366.46 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(2S)-2-formylpyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate is sourced from PubChem (CID 143826559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).