[5-methyl-2-(2-methylpropyl)-2-adamantyl] 2-(prop-2-enoylamino)acetate

C20H31NO3 — CID 58186194

IUPAC[5-methyl-2-(2-methylpropyl)-2-adamantyl] 2-(prop-2-enoylamino)acetate
SMILESC=CC(=O)NCC(=O)OC1(CC(C)C)C2CC3CC1CC(C)(C3)C2
InChIInChI=1S/C20H31NO3/c1-5-17(22)21-12-18(23)24-20(8-13(2)3)15-6-14-7-16(20)11-19(4,9-14)10-15/h5,13-16H,1,6-12H2,2-4H3,(H,21,22)
InChIKeyOWFGOWSPEMUMJX-UHFFFAOYSA-N
MW333.47 g/mol
LogP3.46
Rot. Bonds6

About [5-methyl-2-(2-methylpropyl)-2-adamantyl] 2-(prop-2-enoylamino)acetate

[5-methyl-2-(2-methylpropyl)-2-adamantyl] 2-(prop-2-enoylamino)acetate (PubChem CID 58186194) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is [5-methyl-2-(2-methylpropyl)-2-adamantyl] 2-(prop-2-enoylamino)acetate.

Molecular Properties

Compound Name[5-methyl-2-(2-methylpropyl)-2-adamantyl] 2-(prop-2-enoylamino)acetate
PubChem CID58186194
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name[5-methyl-2-(2-methylpropyl)-2-adamantyl] 2-(prop-2-enoylamino)acetate
SMILESC=CC(=O)NCC(=O)OC1(CC(C)C)C2CC3CC1CC(C)(C3)C2
InChIInChI=1S/C20H31NO3/c1-5-17(22)21-12-18(23)24-20(8-13(2)3)15-6-14-7-16(20)11-19(4,9-14)10-15/h5,13-16H,1,6-12H2,2-4H3,(H,21,22)
InChIKeyOWFGOWSPEMUMJX-UHFFFAOYSA-N
XLogP3.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [5-methyl-2-(2-methylpropyl)-2-adamantyl] 2-(prop-2-enoylamino)acetate?
The IUPAC name of [5-methyl-2-(2-methylpropyl)-2-adamantyl] 2-(prop-2-enoylamino)acetate (CID 58186194) is [5-methyl-2-(2-methylpropyl)-2-adamantyl] 2-(prop-2-enoylamino)acetate.
What is the SMILES notation for [5-methyl-2-(2-methylpropyl)-2-adamantyl] 2-(prop-2-enoylamino)acetate?
The canonical SMILES for [5-methyl-2-(2-methylpropyl)-2-adamantyl] 2-(prop-2-enoylamino)acetate is C=CC(=O)NCC(=O)OC1(CC(C)C)C2CC3CC1CC(C)(C3)C2.
What is the InChIKey of [5-methyl-2-(2-methylpropyl)-2-adamantyl] 2-(prop-2-enoylamino)acetate?
The InChIKey is OWFGOWSPEMUMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3/c1-5-17(22)21-12-18(23)24-20(8-13(2)3)15-6-14-7-16(20)11-19(4,9-14)10-15/h5,13-16H,1,6-12H2,2-4H3,(H,21,22).
What are the key properties of [5-methyl-2-(2-methylpropyl)-2-adamantyl] 2-(prop-2-enoylamino)acetate?
[5-methyl-2-(2-methylpropyl)-2-adamantyl] 2-(prop-2-enoylamino)acetate has a molecular weight of 333.47 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-(2-methylpropyl)-2-adamantyl] 2-(prop-2-enoylamino)acetate is sourced from PubChem (CID 58186194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).