4-[1-(1-adamantyl)ethylamino]-3-methylbut-2-enoic acid

C17H27NO2 — CID 103231595

IUPAC4-[1-(1-adamantyl)ethylamino]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CNC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H27NO2/c1-11(3-16(19)20)10-18-12(2)17-7-13-4-14(8-17)6-15(5-13)9-17/h3,12-15,18H,4-10H2,1-2H3,(H,19,20)
InChIKeyAQLNTUKCJNMPAS-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.21
Rot. Bonds5

About 4-[1-(1-adamantyl)ethylamino]-3-methylbut-2-enoic acid

4-[1-(1-adamantyl)ethylamino]-3-methylbut-2-enoic acid (PubChem CID 103231595) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 4-[1-(1-adamantyl)ethylamino]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[1-(1-adamantyl)ethylamino]-3-methylbut-2-enoic acid
PubChem CID103231595
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name4-[1-(1-adamantyl)ethylamino]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CNC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H27NO2/c1-11(3-16(19)20)10-18-12(2)17-7-13-4-14(8-17)6-15(5-13)9-17/h3,12-15,18H,4-10H2,1-2H3,(H,19,20)
InChIKeyAQLNTUKCJNMPAS-UHFFFAOYSA-N
XLogP3.21
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-adamantyl)-N-methylethane-1,2-diamine;(Z)-but-2-enedioic acid
CID 46905579
N-[2-(1-adamantyl)ethyl]cyclohexanamine;(Z)-but-2-enedioic acid
CID 12779960
(E)-4-[1-(1-adamantyl)ethylamino]-4-oxobut-2-enoate
CID 145922884
4-[1-(1-Adamantyl)ethylamino]-4-oxobut-2-enoic acid
CID 3261810
4-{[1-(1-Adamantyl)ethyl]amino}-4-oxo-2-butenoic acid
CID 5775961
(E)-4-[[(1S)-1-(1-adamantyl)ethyl]amino]-4-oxobut-2-enoate
CID 7302416
(E)-4-[[(1S)-1-(1-adamantyl)ethyl]amino]-4-oxobut-2-enoic acid
CID 7302417
(E)-4-[[(1R)-1-(1-adamantyl)ethyl]amino]-4-oxobut-2-enoate
CID 7302418
(E)-4-[[(1R)-1-(1-adamantyl)ethyl]amino]-4-oxobut-2-enoic acid
CID 7302419
(E)-4-(1-adamantylmethylamino)-4-oxobut-2-enoic acid
CID 43402196
4-(1-Adamantylmethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991611
ethyl (E)-4-[1-(1-adamantyl)ethylamino]but-2-enoate
CID 80546294

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-adamantyl)ethylamino]-3-methylbut-2-enoic acid?
The IUPAC name of 4-[1-(1-adamantyl)ethylamino]-3-methylbut-2-enoic acid (CID 103231595) is 4-[1-(1-adamantyl)ethylamino]-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-[1-(1-adamantyl)ethylamino]-3-methylbut-2-enoic acid?
The canonical SMILES for 4-[1-(1-adamantyl)ethylamino]-3-methylbut-2-enoic acid is CC(=CC(=O)O)CNC(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-[1-(1-adamantyl)ethylamino]-3-methylbut-2-enoic acid?
The InChIKey is AQLNTUKCJNMPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-11(3-16(19)20)10-18-12(2)17-7-13-4-14(8-17)6-15(5-13)9-17/h3,12-15,18H,4-10H2,1-2H3,(H,19,20).
What are the key properties of 4-[1-(1-adamantyl)ethylamino]-3-methylbut-2-enoic acid?
4-[1-(1-adamantyl)ethylamino]-3-methylbut-2-enoic acid has a molecular weight of 277.41 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-adamantyl)ethylamino]-3-methylbut-2-enoic acid is sourced from PubChem (CID 103231595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).