(6-tert-butyl-3,8-dimethyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate

C21H33NO5 — CID 159904334

IUPAC(6-tert-butyl-3,8-dimethyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate
SMILESC=C(C)C(=O)OCCCC(=O)OC1C(C)CC2C(=O)N(C(C)(C)C)C1C2C
InChIInChI=1S/C21H33NO5/c1-12(2)20(25)26-10-8-9-16(23)27-18-13(3)11-15-14(4)17(18)22(19(15)24)21(5,6)7/h13-15,17-18H,1,8-11H2,2-7H3
InChIKeyQABFPAKWXUEWFT-UHFFFAOYSA-N
MW379.50 g/mol
LogP3.10
Rot. Bonds6

About (6-tert-butyl-3,8-dimethyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate

(6-tert-butyl-3,8-dimethyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate (PubChem CID 159904334) has the molecular formula C21H33NO5 and a molecular weight of 379.50 g/mol. Its IUPAC name is (6-tert-butyl-3,8-dimethyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate.

Molecular Properties

Compound Name(6-tert-butyl-3,8-dimethyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate
PubChem CID159904334
Molecular FormulaC21H33NO5
Molecular Weight379.50 g/mol
Exact Mass379.24
IUPAC Name(6-tert-butyl-3,8-dimethyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate
SMILESC=C(C)C(=O)OCCCC(=O)OC1C(C)CC2C(=O)N(C(C)(C)C)C1C2C
InChIInChI=1S/C21H33NO5/c1-12(2)20(25)26-10-8-9-16(23)27-18-13(3)11-15-14(4)17(18)22(19(15)24)21(5,6)7/h13-15,17-18H,1,8-11H2,2-7H3
InChIKeyQABFPAKWXUEWFT-UHFFFAOYSA-N
XLogP3.10
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.10
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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Launch Full Analysis

Related Compounds

(4-tert-butyl-5-oxo-4-azatricyclo[4.3.1.03,7]decan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate
CID 158058700
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
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
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate
CID 59554771
3-(trimethyl-λ4-sulfanyl)propyl 2-methylprop-2-enoate
CID 126489334
propyl 4-(2-methylprop-2-enoyloxy)butanoate
CID 157240660
[(4S,5R)-4,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-2-yl]sulfanylmethyl 5-(2-methylprop-2-enoyloxy)pentanoate
CID 134546024
(5-cyclohexyl-4-oxopentyl) 2-methylprop-2-enoate
CID 58107900
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
3-[3-(3-hydroxypropyl)-5-[3-(2-methylprop-2-enoyloxy)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl 2-methylprop-2-enoate
CID 68566366
bis(ethane-1,2-diol);4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 88656789

Frequently Asked Questions

What is the IUPAC name of (6-tert-butyl-3,8-dimethyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate?
The IUPAC name of (6-tert-butyl-3,8-dimethyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate (CID 159904334) is (6-tert-butyl-3,8-dimethyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate.
What is the SMILES notation for (6-tert-butyl-3,8-dimethyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate?
The canonical SMILES for (6-tert-butyl-3,8-dimethyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate is C=C(C)C(=O)OCCCC(=O)OC1C(C)CC2C(=O)N(C(C)(C)C)C1C2C.
What is the InChIKey of (6-tert-butyl-3,8-dimethyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate?
The InChIKey is QABFPAKWXUEWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO5/c1-12(2)20(25)26-10-8-9-16(23)27-18-13(3)11-15-14(4)17(18)22(19(15)24)21(5,6)7/h13-15,17-18H,1,8-11H2,2-7H3.
What are the key properties of (6-tert-butyl-3,8-dimethyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate?
(6-tert-butyl-3,8-dimethyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate has a molecular weight of 379.50 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-tert-butyl-3,8-dimethyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate is sourced from PubChem (CID 159904334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).