[3-(2-aminoprop-2-enoyloxy)-3-methylbutyl] adamantane-1-carboxylate

C19H29NO4 — CID 163877430

IUPAC[3-(2-aminoprop-2-enoyloxy)-3-methylbutyl] adamantane-1-carboxylate
SMILESC=C(N)C(=O)OC(C)(C)CCOC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H29NO4/c1-12(20)16(21)24-18(2,3)4-5-23-17(22)19-9-13-6-14(10-19)8-15(7-13)11-19/h13-15H,1,4-11,20H2,2-3H3
InChIKeyPQDKOBTXAFGBFS-UHFFFAOYSA-N
MW335.44 g/mol
LogP2.93
Rot. Bonds6

About [3-(2-aminoprop-2-enoyloxy)-3-methylbutyl] adamantane-1-carboxylate

[3-(2-aminoprop-2-enoyloxy)-3-methylbutyl] adamantane-1-carboxylate (PubChem CID 163877430) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is [3-(2-aminoprop-2-enoyloxy)-3-methylbutyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[3-(2-aminoprop-2-enoyloxy)-3-methylbutyl] adamantane-1-carboxylate
PubChem CID163877430
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Name[3-(2-aminoprop-2-enoyloxy)-3-methylbutyl] adamantane-1-carboxylate
SMILESC=C(N)C(=O)OC(C)(C)CCOC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H29NO4/c1-12(20)16(21)24-18(2,3)4-5-23-17(22)19-9-13-6-14(10-19)8-15(7-13)11-19/h13-15H,1,4-11,20H2,2-3H3
InChIKeyPQDKOBTXAFGBFS-UHFFFAOYSA-N
XLogP2.93
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [3-(2-aminoprop-2-enoyloxy)-3-methylbutyl] adamantane-1-carboxylate?
The IUPAC name of [3-(2-aminoprop-2-enoyloxy)-3-methylbutyl] adamantane-1-carboxylate (CID 163877430) is [3-(2-aminoprop-2-enoyloxy)-3-methylbutyl] adamantane-1-carboxylate.
What is the SMILES notation for [3-(2-aminoprop-2-enoyloxy)-3-methylbutyl] adamantane-1-carboxylate?
The canonical SMILES for [3-(2-aminoprop-2-enoyloxy)-3-methylbutyl] adamantane-1-carboxylate is C=C(N)C(=O)OC(C)(C)CCOC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [3-(2-aminoprop-2-enoyloxy)-3-methylbutyl] adamantane-1-carboxylate?
The InChIKey is PQDKOBTXAFGBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO4/c1-12(20)16(21)24-18(2,3)4-5-23-17(22)19-9-13-6-14(10-19)8-15(7-13)11-19/h13-15H,1,4-11,20H2,2-3H3.
What are the key properties of [3-(2-aminoprop-2-enoyloxy)-3-methylbutyl] adamantane-1-carboxylate?
[3-(2-aminoprop-2-enoyloxy)-3-methylbutyl] adamantane-1-carboxylate has a molecular weight of 335.44 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-aminoprop-2-enoyloxy)-3-methylbutyl] adamantane-1-carboxylate is sourced from PubChem (CID 163877430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).