ethyl 3-[[(1R)-1-phenylethyl]carbamoyl]but-3-enoate

C15H19NO3 — CID 102062178

IUPACethyl 3-[[(1R)-1-phenylethyl]carbamoyl]but-3-enoate
SMILESC=C(CC(=O)OCC)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C15H19NO3/c1-4-19-14(17)10-11(2)15(18)16-12(3)13-8-6-5-7-9-13/h5-9,12H,2,4,10H2,1,3H3,(H,16,18)/t12-/m1/s1
InChIKeyKECGXKQOSZHSCR-GFCCVEGCSA-N
MW261.32 g/mol
LogP2.37
Rot. Bonds6

About ethyl 3-[[(1R)-1-phenylethyl]carbamoyl]but-3-enoate

ethyl 3-[[(1R)-1-phenylethyl]carbamoyl]but-3-enoate (PubChem CID 102062178) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is ethyl 3-[[(1R)-1-phenylethyl]carbamoyl]but-3-enoate.

Molecular Properties

Compound Nameethyl 3-[[(1R)-1-phenylethyl]carbamoyl]but-3-enoate
PubChem CID102062178
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Nameethyl 3-[[(1R)-1-phenylethyl]carbamoyl]but-3-enoate
SMILESC=C(CC(=O)OCC)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C15H19NO3/c1-4-19-14(17)10-11(2)15(18)16-12(3)13-8-6-5-7-9-13/h5-9,12H,2,4,10H2,1,3H3,(H,16,18)/t12-/m1/s1
InChIKeyKECGXKQOSZHSCR-GFCCVEGCSA-N
XLogP2.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-[[(1R)-1-phenylethyl]carbamoyl]but-3-enoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl (2S)-2-[[(1R)-1-phenylethyl]carbamoylamino]propanoate
CID 10084171
ethyl 2-amino-3-oxo-3-[[(1R)-1-phenylethyl]amino]propanoate
CID 104877608
ethyl 3-phenyl-3-(1-phenylethylamino)propanoate
CID 76738630
ethyl 2-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]acetate
CID 108840195
ethyl 2-methyl-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
CID 162812870
ethyl N-[2-oxo-2-(1-phenylethylamino)ethyl]carbamate
CID 47187222
ethyl (E)-3-phenyl-3-[[(1R)-1-phenylethyl]amino]prop-2-enoate
CID 15456276
(2S)-2-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 16753350
ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
CID 15947944
ethyl N-[(1S)-3-oxo-1-phenyl-3-[[(1S)-1-phenylethyl]amino]propyl]carbamate
CID 126003498
ethyl 3-hydroxy-4-(1-phenylethylamino)butanoate
CID 103230788
N-[(2R)-2-hydroxypropyl]-N'-[(1S)-1-phenylethyl]oxamide
CID 2291148

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(1R)-1-phenylethyl]carbamoyl]but-3-enoate?
The IUPAC name of ethyl 3-[[(1R)-1-phenylethyl]carbamoyl]but-3-enoate (CID 102062178) is ethyl 3-[[(1R)-1-phenylethyl]carbamoyl]but-3-enoate.
What is the SMILES notation for ethyl 3-[[(1R)-1-phenylethyl]carbamoyl]but-3-enoate?
The canonical SMILES for ethyl 3-[[(1R)-1-phenylethyl]carbamoyl]but-3-enoate is C=C(CC(=O)OCC)C(=O)N[C@H](C)c1ccccc1.
What is the InChIKey of ethyl 3-[[(1R)-1-phenylethyl]carbamoyl]but-3-enoate?
The InChIKey is KECGXKQOSZHSCR-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H19NO3/c1-4-19-14(17)10-11(2)15(18)16-12(3)13-8-6-5-7-9-13/h5-9,12H,2,4,10H2,1,3H3,(H,16,18)/t12-/m1/s1.
What are the key properties of ethyl 3-[[(1R)-1-phenylethyl]carbamoyl]but-3-enoate?
ethyl 3-[[(1R)-1-phenylethyl]carbamoyl]but-3-enoate has a molecular weight of 261.32 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(1R)-1-phenylethyl]carbamoyl]but-3-enoate is sourced from PubChem (CID 102062178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).