methyl (E,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate

C17H23NO4 — CID 10990388

IUPACmethyl (E,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
SMILESCOC(=O)/C=C/C[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18-14(11-8-12-15(19)21-4)13-9-6-5-7-10-13/h5-10,12,14H,11H2,1-4H3,(H,18,20)/b12-8+/t14-/m1/s1
InChIKeyUVYQUTHIZRCTFP-CEFACKQISA-N
MW305.37 g/mol
LogP3.37
Rot. Bonds5

About methyl (E,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate

methyl (E,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate (PubChem CID 10990388) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is methyl (E,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate.

Molecular Properties

Compound Namemethyl (E,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
PubChem CID10990388
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Namemethyl (E,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
SMILESCOC(=O)/C=C/C[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18-14(11-8-12-15(19)21-4)13-9-6-5-7-10-13/h5-10,12,14H,11H2,1-4H3,(H,18,20)/b12-8+/t14-/m1/s1
InChIKeyUVYQUTHIZRCTFP-CEFACKQISA-N
XLogP3.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-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

Related Compounds

tert-butyl N-[(1R)-1,4-diphenylbut-3-enyl]carbamate
CID 148820696
tert-butyl N-[(E,1S,3S)-3-hydroxy-7-oxo-1,7-diphenylhept-5-enyl]carbamate
CID 102420534
methyl (Z,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-phenylpent-2-enoate
CID 134832978
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
tert-butyl N-[2-(methylamino)-1-phenylethyl]carbamate
CID 74220322
tert-butyl N-[(1S,3S)-3-hydroxy-1-phenylhex-5-enyl]carbamate
CID 102420533
tert-butyl N-[(1S)-2-ethoxy-1-phenylethyl]carbamate
CID 141256411
tert-butyl N-[(4E)-1-phenylhepta-4,6-dienyl]carbamate
CID 101201428
ethyl (E,5S,6S)-5-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate
CID 44597263
tert-butyl N-[(1R)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338638
tert-butyl N-[(E)-4-hydroxy-1-phenylbut-2-enyl]carbamate
CID 23293154
tert-butyl N-[(1S)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338637

Frequently Asked Questions

What is the IUPAC name of methyl (E,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate?
The IUPAC name of methyl (E,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate (CID 10990388) is methyl (E,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate.
What is the SMILES notation for methyl (E,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate?
The canonical SMILES for methyl (E,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate is COC(=O)/C=C/C[C@@H](NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of methyl (E,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate?
The InChIKey is UVYQUTHIZRCTFP-CEFACKQISA-N. The full InChI is InChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18-14(11-8-12-15(19)21-4)13-9-6-5-7-10-13/h5-10,12,14H,11H2,1-4H3,(H,18,20)/b12-8+/t14-/m1/s1.
What are the key properties of methyl (E,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate?
methyl (E,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate has a molecular weight of 305.37 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate is sourced from PubChem (CID 10990388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).