(E)-4-[[(1S)-1-(1-adamantyl)ethyl]amino]-4-oxobut-2-enoate

C16H22NO3- — CID 7302416

IUPAC(E)-4-[[(1S)-1-(1-adamantyl)ethyl]amino]-4-oxobut-2-enoate
SMILESC[C@H](NC(=O)/C=C/C(=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H23NO3/c1-10(17-14(18)2-3-15(19)20)16-7-11-4-12(8-16)6-13(5-11)9-16/h2-3,10-13H,4-9H2,1H3,(H,17,18)(H,19,20)/p-1/b3-2+/t10-,11?,12?,13?,16?/m0/s1
InChIKeyQKFUEKJCUKCAMS-QLZSUCFQSA-M
MW276.36 g/mol
LogP1.01
Rot. Bonds4

About (E)-4-[[(1S)-1-(1-adamantyl)ethyl]amino]-4-oxobut-2-enoate

(E)-4-[[(1S)-1-(1-adamantyl)ethyl]amino]-4-oxobut-2-enoate (PubChem CID 7302416) has the molecular formula C16H22NO3- and a molecular weight of 276.36 g/mol. Its IUPAC name is (E)-4-[[(1S)-1-(1-adamantyl)ethyl]amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Name(E)-4-[[(1S)-1-(1-adamantyl)ethyl]amino]-4-oxobut-2-enoate
PubChem CID7302416
Molecular FormulaC16H22NO3-
Molecular Weight276.36 g/mol
Exact Mass276.16
IUPAC Name(E)-4-[[(1S)-1-(1-adamantyl)ethyl]amino]-4-oxobut-2-enoate
SMILESC[C@H](NC(=O)/C=C/C(=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H23NO3/c1-10(17-14(18)2-3-15(19)20)16-7-11-4-12(8-16)6-13(5-11)9-16/h2-3,10-13H,4-9H2,1H3,(H,17,18)(H,19,20)/p-1/b3-2+/t10-,11?,12?,13?,16?/m0/s1
InChIKeyQKFUEKJCUKCAMS-QLZSUCFQSA-M
XLogP1.01
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-[[(1S)-1-(1-adamantyl)ethyl]amino]-4-oxobut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[(1S)-1-(1-adamantyl)ethyl]amino]-4-oxobut-2-enoate?
The IUPAC name of (E)-4-[[(1S)-1-(1-adamantyl)ethyl]amino]-4-oxobut-2-enoate (CID 7302416) is (E)-4-[[(1S)-1-(1-adamantyl)ethyl]amino]-4-oxobut-2-enoate.
What is the SMILES notation for (E)-4-[[(1S)-1-(1-adamantyl)ethyl]amino]-4-oxobut-2-enoate?
The canonical SMILES for (E)-4-[[(1S)-1-(1-adamantyl)ethyl]amino]-4-oxobut-2-enoate is C[C@H](NC(=O)/C=C/C(=O)[O-])C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (E)-4-[[(1S)-1-(1-adamantyl)ethyl]amino]-4-oxobut-2-enoate?
The InChIKey is QKFUEKJCUKCAMS-QLZSUCFQSA-M. The full InChI is InChI=1S/C16H23NO3/c1-10(17-14(18)2-3-15(19)20)16-7-11-4-12(8-16)6-13(5-11)9-16/h2-3,10-13H,4-9H2,1H3,(H,17,18)(H,19,20)/p-1/b3-2+/t10-,11?,12?,13?,16?/m0/s1.
What are the key properties of (E)-4-[[(1S)-1-(1-adamantyl)ethyl]amino]-4-oxobut-2-enoate?
(E)-4-[[(1S)-1-(1-adamantyl)ethyl]amino]-4-oxobut-2-enoate has a molecular weight of 276.36 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[(1S)-1-(1-adamantyl)ethyl]amino]-4-oxobut-2-enoate is sourced from PubChem (CID 7302416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).