(4-tert-butyl-5-oxo-4-azatricyclo[4.3.1.03,7]decan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate

C21H31NO5 — CID 158058700

IUPAC(4-tert-butyl-5-oxo-4-azatricyclo[4.3.1.03,7]decan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate
SMILESC=C(C)C(=O)OCCCC(=O)OC1C2CCC3C(C2)C(=O)N(C(C)(C)C)C31
InChIInChI=1S/C21H31NO5/c1-12(2)20(25)26-10-6-7-16(23)27-18-13-8-9-14-15(11-13)19(24)22(17(14)18)21(3,4)5/h13-15,17-18H,1,6-11H2,2-5H3
InChIKeyMLMVILRKRLXHCW-UHFFFAOYSA-N
MW377.48 g/mol
LogP2.85
Rot. Bonds6

About (4-tert-butyl-5-oxo-4-azatricyclo[4.3.1.03,7]decan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate

(4-tert-butyl-5-oxo-4-azatricyclo[4.3.1.03,7]decan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate (PubChem CID 158058700) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is (4-tert-butyl-5-oxo-4-azatricyclo[4.3.1.03,7]decan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate.

Molecular Properties

Compound Name(4-tert-butyl-5-oxo-4-azatricyclo[4.3.1.03,7]decan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate
PubChem CID158058700
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Name(4-tert-butyl-5-oxo-4-azatricyclo[4.3.1.03,7]decan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate
SMILESC=C(C)C(=O)OCCCC(=O)OC1C2CCC3C(C2)C(=O)N(C(C)(C)C)C31
InChIInChI=1S/C21H31NO5/c1-12(2)20(25)26-10-6-7-16(23)27-18-13-8-9-14-15(11-13)19(24)22(17(14)18)21(3,4)5/h13-15,17-18H,1,6-11H2,2-5H3
InChIKeyMLMVILRKRLXHCW-UHFFFAOYSA-N
XLogP2.85
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6-tert-butyl-3,8-dimethyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate
CID 159904334
bis((4-tert-butyl-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(4-tert-butyl-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate;bis((5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate
CID 159884706
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate
CID 59554771
bis((6-tert-butyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(6-tert-butyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-prop-2-enoyloxybutanoate;bis((7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 4-prop-2-enoyloxybutanoate
CID 158464925
[3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 58264896
propyl 4-(2-methylprop-2-enoyloxy)butanoate
CID 157240660
(5-cyclohexyl-4-oxopentyl) 2-methylprop-2-enoate
CID 58107900
[3-oxo-3-(2-oxooxolan-3-yl)oxypropyl] 2-methylprop-2-enoate
CID 20643847
bis((4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 4-prop-2-enoyloxybutanoate;bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate
CID 162011263
[4-[bis[3-(2-methylprop-2-enoyloxy)propyl]amino]-4-oxobutyl] 2-methylprop-2-enoate
CID 87748178
2-(2-methylprop-2-enoyloxy)ethyl 8-hydroxyoctanoate
CID 141150360
hexane-1,6-diol;9-(2-methylprop-2-enoyloxy)nonyl 2-methylprop-2-enoate
CID 90169594

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-5-oxo-4-azatricyclo[4.3.1.03,7]decan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate?
The IUPAC name of (4-tert-butyl-5-oxo-4-azatricyclo[4.3.1.03,7]decan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate (CID 158058700) is (4-tert-butyl-5-oxo-4-azatricyclo[4.3.1.03,7]decan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate.
What is the SMILES notation for (4-tert-butyl-5-oxo-4-azatricyclo[4.3.1.03,7]decan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate?
The canonical SMILES for (4-tert-butyl-5-oxo-4-azatricyclo[4.3.1.03,7]decan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate is C=C(C)C(=O)OCCCC(=O)OC1C2CCC3C(C2)C(=O)N(C(C)(C)C)C31.
What is the InChIKey of (4-tert-butyl-5-oxo-4-azatricyclo[4.3.1.03,7]decan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate?
The InChIKey is MLMVILRKRLXHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO5/c1-12(2)20(25)26-10-6-7-16(23)27-18-13-8-9-14-15(11-13)19(24)22(17(14)18)21(3,4)5/h13-15,17-18H,1,6-11H2,2-5H3.
What are the key properties of (4-tert-butyl-5-oxo-4-azatricyclo[4.3.1.03,7]decan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate?
(4-tert-butyl-5-oxo-4-azatricyclo[4.3.1.03,7]decan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate has a molecular weight of 377.48 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-5-oxo-4-azatricyclo[4.3.1.03,7]decan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate is sourced from PubChem (CID 158058700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).