(E)-4-[cyclohexylmethyl(cyclopropyl)amino]-4-oxobut-2-enoic acid

C14H21NO3 — CID 54875848

IUPAC(E)-4-[cyclohexylmethyl(cyclopropyl)amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N(CC1CCCCC1)C1CC1
InChIInChI=1S/C14H21NO3/c16-13(8-9-14(17)18)15(12-6-7-12)10-11-4-2-1-3-5-11/h8-9,11-12H,1-7,10H2,(H,17,18)/b9-8+
InChIKeyQDBCLZUYQDNZDB-CMDGGOBGSA-N
MW251.33 g/mol
LogP2.20
Rot. Bonds5

About (E)-4-[cyclohexylmethyl(cyclopropyl)amino]-4-oxobut-2-enoic acid

(E)-4-[cyclohexylmethyl(cyclopropyl)amino]-4-oxobut-2-enoic acid (PubChem CID 54875848) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is (E)-4-[cyclohexylmethyl(cyclopropyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[cyclohexylmethyl(cyclopropyl)amino]-4-oxobut-2-enoic acid
PubChem CID54875848
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name(E)-4-[cyclohexylmethyl(cyclopropyl)amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N(CC1CCCCC1)C1CC1
InChIInChI=1S/C14H21NO3/c16-13(8-9-14(17)18)15(12-6-7-12)10-11-4-2-1-3-5-11/h8-9,11-12H,1-7,10H2,(H,17,18)/b9-8+
InChIKeyQDBCLZUYQDNZDB-CMDGGOBGSA-N
XLogP2.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-4-[cyclohexylmethyl(cyclopropyl)amino]-4-oxobut-2-enoic acid 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-[cyclohexylmethyl(cyclopropyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[cyclohexylmethyl(cyclopropyl)amino]-4-oxobut-2-enoic acid (CID 54875848) is (E)-4-[cyclohexylmethyl(cyclopropyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[cyclohexylmethyl(cyclopropyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[cyclohexylmethyl(cyclopropyl)amino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)N(CC1CCCCC1)C1CC1.
What is the InChIKey of (E)-4-[cyclohexylmethyl(cyclopropyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is QDBCLZUYQDNZDB-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H21NO3/c16-13(8-9-14(17)18)15(12-6-7-12)10-11-4-2-1-3-5-11/h8-9,11-12H,1-7,10H2,(H,17,18)/b9-8+.
What are the key properties of (E)-4-[cyclohexylmethyl(cyclopropyl)amino]-4-oxobut-2-enoic acid?
(E)-4-[cyclohexylmethyl(cyclopropyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[cyclohexylmethyl(cyclopropyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 54875848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).