[2-(10-acetyloxy-5-oxo-4-azatetracyclo[7.2.1.02,8.03,6]dodecan-4-yl)-2-oxoethyl] 2-methylprop-2-enoate

C19H23NO6 — CID 66795966

IUPAC[2-(10-acetyloxy-5-oxo-4-azatetracyclo[7.2.1.02,8.03,6]dodecan-4-yl)-2-oxoethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)N1C(=O)C2CC3C4CC(CC4OC(C)=O)C3C21
InChIInChI=1S/C19H23NO6/c1-8(2)19(24)25-7-15(22)20-17-13(18(20)23)6-12-11-4-10(16(12)17)5-14(11)26-9(3)21/h10-14,16-17H,1,4-7H2,2-3H3
InChIKeyZXGDZFXWBXVJIX-UHFFFAOYSA-N
MW361.39 g/mol
LogP1.07
Rot. Bonds4

About [2-(10-acetyloxy-5-oxo-4-azatetracyclo[7.2.1.02,8.03,6]dodecan-4-yl)-2-oxoethyl] 2-methylprop-2-enoate

[2-(10-acetyloxy-5-oxo-4-azatetracyclo[7.2.1.02,8.03,6]dodecan-4-yl)-2-oxoethyl] 2-methylprop-2-enoate (PubChem CID 66795966) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is [2-(10-acetyloxy-5-oxo-4-azatetracyclo[7.2.1.02,8.03,6]dodecan-4-yl)-2-oxoethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-(10-acetyloxy-5-oxo-4-azatetracyclo[7.2.1.02,8.03,6]dodecan-4-yl)-2-oxoethyl] 2-methylprop-2-enoate
PubChem CID66795966
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Name[2-(10-acetyloxy-5-oxo-4-azatetracyclo[7.2.1.02,8.03,6]dodecan-4-yl)-2-oxoethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)N1C(=O)C2CC3C4CC(CC4OC(C)=O)C3C21
InChIInChI=1S/C19H23NO6/c1-8(2)19(24)25-7-15(22)20-17-13(18(20)23)6-12-11-4-10(16(12)17)5-14(11)26-9(3)21/h10-14,16-17H,1,4-7H2,2-3H3
InChIKeyZXGDZFXWBXVJIX-UHFFFAOYSA-N
XLogP1.07
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(10-acetyloxy-5-oxo-4-azatetracyclo[7.2.1.02,8.03,6]dodecan-4-yl)-2-oxoethyl] 2-methylprop-2-enoate?
The IUPAC name of [2-(10-acetyloxy-5-oxo-4-azatetracyclo[7.2.1.02,8.03,6]dodecan-4-yl)-2-oxoethyl] 2-methylprop-2-enoate (CID 66795966) is [2-(10-acetyloxy-5-oxo-4-azatetracyclo[7.2.1.02,8.03,6]dodecan-4-yl)-2-oxoethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-(10-acetyloxy-5-oxo-4-azatetracyclo[7.2.1.02,8.03,6]dodecan-4-yl)-2-oxoethyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-(10-acetyloxy-5-oxo-4-azatetracyclo[7.2.1.02,8.03,6]dodecan-4-yl)-2-oxoethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(=O)N1C(=O)C2CC3C4CC(CC4OC(C)=O)C3C21.
What is the InChIKey of [2-(10-acetyloxy-5-oxo-4-azatetracyclo[7.2.1.02,8.03,6]dodecan-4-yl)-2-oxoethyl] 2-methylprop-2-enoate?
The InChIKey is ZXGDZFXWBXVJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO6/c1-8(2)19(24)25-7-15(22)20-17-13(18(20)23)6-12-11-4-10(16(12)17)5-14(11)26-9(3)21/h10-14,16-17H,1,4-7H2,2-3H3.
What are the key properties of [2-(10-acetyloxy-5-oxo-4-azatetracyclo[7.2.1.02,8.03,6]dodecan-4-yl)-2-oxoethyl] 2-methylprop-2-enoate?
[2-(10-acetyloxy-5-oxo-4-azatetracyclo[7.2.1.02,8.03,6]dodecan-4-yl)-2-oxoethyl] 2-methylprop-2-enoate has a molecular weight of 361.39 g/mol, XLogP of 1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(10-acetyloxy-5-oxo-4-azatetracyclo[7.2.1.02,8.03,6]dodecan-4-yl)-2-oxoethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 66795966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).