(2-ethyl-5-methyl-2-adamantyl) 2-(prop-2-enoylamino)acetate

C18H27NO3 — CID 58186112

IUPAC(2-ethyl-5-methyl-2-adamantyl) 2-(prop-2-enoylamino)acetate
SMILESC=CC(=O)NCC(=O)OC1(CC)C2CC3CC1CC(C)(C3)C2
InChIInChI=1S/C18H27NO3/c1-4-15(20)19-11-16(21)22-18(5-2)13-6-12-7-14(18)10-17(3,8-12)9-13/h4,12-14H,1,5-11H2,2-3H3,(H,19,20)
InChIKeyWKSWVXXWPYQNSY-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.83
Rot. Bonds5

About (2-ethyl-5-methyl-2-adamantyl) 2-(prop-2-enoylamino)acetate

(2-ethyl-5-methyl-2-adamantyl) 2-(prop-2-enoylamino)acetate (PubChem CID 58186112) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is (2-ethyl-5-methyl-2-adamantyl) 2-(prop-2-enoylamino)acetate.

Molecular Properties

Compound Name(2-ethyl-5-methyl-2-adamantyl) 2-(prop-2-enoylamino)acetate
PubChem CID58186112
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name(2-ethyl-5-methyl-2-adamantyl) 2-(prop-2-enoylamino)acetate
SMILESC=CC(=O)NCC(=O)OC1(CC)C2CC3CC1CC(C)(C3)C2
InChIInChI=1S/C18H27NO3/c1-4-15(20)19-11-16(21)22-18(5-2)13-6-12-7-14(18)10-17(3,8-12)9-13/h4,12-14H,1,5-11H2,2-3H3,(H,19,20)
InChIKeyWKSWVXXWPYQNSY-UHFFFAOYSA-N
XLogP2.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.83
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 (2-ethyl-5-methyl-2-adamantyl) 2-(prop-2-enoylamino)acetate?
The IUPAC name of (2-ethyl-5-methyl-2-adamantyl) 2-(prop-2-enoylamino)acetate (CID 58186112) is (2-ethyl-5-methyl-2-adamantyl) 2-(prop-2-enoylamino)acetate.
What is the SMILES notation for (2-ethyl-5-methyl-2-adamantyl) 2-(prop-2-enoylamino)acetate?
The canonical SMILES for (2-ethyl-5-methyl-2-adamantyl) 2-(prop-2-enoylamino)acetate is C=CC(=O)NCC(=O)OC1(CC)C2CC3CC1CC(C)(C3)C2.
What is the InChIKey of (2-ethyl-5-methyl-2-adamantyl) 2-(prop-2-enoylamino)acetate?
The InChIKey is WKSWVXXWPYQNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-4-15(20)19-11-16(21)22-18(5-2)13-6-12-7-14(18)10-17(3,8-12)9-13/h4,12-14H,1,5-11H2,2-3H3,(H,19,20).
What are the key properties of (2-ethyl-5-methyl-2-adamantyl) 2-(prop-2-enoylamino)acetate?
(2-ethyl-5-methyl-2-adamantyl) 2-(prop-2-enoylamino)acetate has a molecular weight of 305.42 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-5-methyl-2-adamantyl) 2-(prop-2-enoylamino)acetate is sourced from PubChem (CID 58186112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).