1-adamantyl 2-aminoprop-2-enoate

C13H19NO2 — CID 159464561

IUPAC1-adamantyl 2-aminoprop-2-enoate
SMILESC=C(N)C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H19NO2/c1-8(14)12(15)16-13-5-9-2-10(6-13)4-11(3-9)7-13/h9-11H,1-7,14H2
InChIKeyLVAAJYWDFIHPOV-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.97
Rot. Bonds2

About 1-adamantyl 2-aminoprop-2-enoate

1-adamantyl 2-aminoprop-2-enoate (PubChem CID 159464561) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-adamantyl 2-aminoprop-2-enoate.

Molecular Properties

Compound Name1-adamantyl 2-aminoprop-2-enoate
PubChem CID159464561
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name1-adamantyl 2-aminoprop-2-enoate
SMILESC=C(N)C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H19NO2/c1-8(14)12(15)16-13-5-9-2-10(6-13)4-11(3-9)7-13/h9-11H,1-7,14H2
InChIKeyLVAAJYWDFIHPOV-UHFFFAOYSA-N
XLogP1.97
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.97
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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Related Compounds

1-adamantyl 2-trimethylsilyloxyprop-2-enoate
CID 139758849
1-adamantyl amino carbonate
CID 69008372
1-adamantyl 2,2-difluoroacetate
CID 58225853
(4-methoxy-1-adamantyl) carbamate
CID 69154612
bis(1-adamantyl) 2,4-dimethyl-3-oxopentanedioate
CID 10972269
1-adamantyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 131721837
2-O-(1-adamantyl) 1-O-cyclohexyl oxalate
CID 57291435
sodium;1-adamantyl acetate;hydride
CID 174617949
4-O-(1-adamantyl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 90440465
1-adamantyl 7-methoxy-2-methylideneheptanoate
CID 67174954
1-adamantyl 2,4-dimethylpent-2-enoate
CID 68531098
bis(1-adamantyl) 3-oxopentanedioate
CID 101111352

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 2-aminoprop-2-enoate?
The IUPAC name of 1-adamantyl 2-aminoprop-2-enoate (CID 159464561) is 1-adamantyl 2-aminoprop-2-enoate.
What is the SMILES notation for 1-adamantyl 2-aminoprop-2-enoate?
The canonical SMILES for 1-adamantyl 2-aminoprop-2-enoate is C=C(N)C(=O)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl 2-aminoprop-2-enoate?
The InChIKey is LVAAJYWDFIHPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-8(14)12(15)16-13-5-9-2-10(6-13)4-11(3-9)7-13/h9-11H,1-7,14H2.
What are the key properties of 1-adamantyl 2-aminoprop-2-enoate?
1-adamantyl 2-aminoprop-2-enoate has a molecular weight of 221.30 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 2-aminoprop-2-enoate is sourced from PubChem (CID 159464561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).