tert-butyl (3R)-3-[(1R,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]dec-9-enoate

C20H31NO5 — CID 58212641

IUPACtert-butyl (3R)-3-[(1R,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]dec-9-enoate
SMILESC=CCCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@H]2C[C@H]1C(=O)O2
InChIInChI=1S/C20H31NO5/c1-5-6-7-8-9-10-14(11-17(22)26-20(2,3)4)18(23)21-13-15-12-16(21)19(24)25-15/h5,14-16H,1,6-13H2,2-4H3/t14-,15-,16+/m1/s1
InChIKeyZDGWIDUMRGJAAV-OAGGEKHMSA-N
MW365.47 g/mol
LogP3.00
Rot. Bonds9

About tert-butyl (3R)-3-[(1R,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]dec-9-enoate

tert-butyl (3R)-3-[(1R,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]dec-9-enoate (PubChem CID 58212641) has the molecular formula C20H31NO5 and a molecular weight of 365.47 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(1R,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]dec-9-enoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(1R,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]dec-9-enoate
PubChem CID58212641
Molecular FormulaC20H31NO5
Molecular Weight365.47 g/mol
Exact Mass365.22
IUPAC Nametert-butyl (3R)-3-[(1R,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]dec-9-enoate
SMILESC=CCCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@H]2C[C@H]1C(=O)O2
InChIInChI=1S/C20H31NO5/c1-5-6-7-8-9-10-14(11-17(22)26-20(2,3)4)18(23)21-13-15-12-16(21)19(24)25-15/h5,14-16H,1,6-13H2,2-4H3/t14-,15-,16+/m1/s1
InChIKeyZDGWIDUMRGJAAV-OAGGEKHMSA-N
XLogP3.00
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,4S)-1-[(2S,3R)-2-(2-cyclopentyloxy-2-oxoethyl)-3-methylnon-8-enoyl]-4-methylpyrrolidine-2-carboxylate
CID 58212525
methyl (2S,4S)-4-hydroxy-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate
CID 58212623
methyl (2R)-2-[2-[(3aR,4S)-2,2-dimethyl-5-(2-methyloct-7-enoyl)-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]-2-oxoethyl]oct-7-enoate
CID 58311079
methyl (3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-14-carboxylate
CID 58311389
methyl (2R)-2-[2-[(3aR)-2,2-dimethyl-5-(2-methyloct-7-enoyl)-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]-2-oxoethyl]oct-7-enoate
CID 58311425
(2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)non-8-enoyl]pyrrolidine-2-carboxylic acid
CID 90399653
(2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)-5-methylnon-8-enoyl]pyrrolidine-2-carboxylic acid
CID 90399691
methyl (2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)-5-methylnon-8-enoyl]pyrrolidine-2-carboxylate
CID 90399707
methyl (2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)non-8-enoyl]pyrrolidine-2-carboxylate
CID 90399723
1-O-tert-butyl 2-O-methyl (2R,4S)-4-methylpyrrolidine-1,2-dicarboxylate;methyl (2S,4S)-1-[(2S,3R)-2-(2-cyclopentyloxy-2-oxoethyl)-3-methylnon-8-enoyl]-4-methylpyrrolidine-2-carboxylate
CID 123339279
[(9Z,12Z)-octadeca-9,12-dienyl] 4-[3-(3,5-diethylpiperidin-1-yl)propanoyloxy]-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carboxylate
CID 124165412
methyl (2S,4R)-1-[(2S,3R)-3-ethyl-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 153225984

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(1R,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]dec-9-enoate?
The IUPAC name of tert-butyl (3R)-3-[(1R,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]dec-9-enoate (CID 58212641) is tert-butyl (3R)-3-[(1R,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]dec-9-enoate.
What is the SMILES notation for tert-butyl (3R)-3-[(1R,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]dec-9-enoate?
The canonical SMILES for tert-butyl (3R)-3-[(1R,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]dec-9-enoate is C=CCCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@H]2C[C@H]1C(=O)O2.
What is the InChIKey of tert-butyl (3R)-3-[(1R,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]dec-9-enoate?
The InChIKey is ZDGWIDUMRGJAAV-OAGGEKHMSA-N. The full InChI is InChI=1S/C20H31NO5/c1-5-6-7-8-9-10-14(11-17(22)26-20(2,3)4)18(23)21-13-15-12-16(21)19(24)25-15/h5,14-16H,1,6-13H2,2-4H3/t14-,15-,16+/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(1R,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]dec-9-enoate?
tert-butyl (3R)-3-[(1R,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]dec-9-enoate has a molecular weight of 365.47 g/mol, XLogP of 3.00, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(1R,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]dec-9-enoate is sourced from PubChem (CID 58212641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).