methyl (3S,4R)-4-hydroxy-4-(4-isocyanophenyl)-2-methylidene-3-phenylbutanoate

C19H17NO3 — CID 58957333

IUPACmethyl (3S,4R)-4-hydroxy-4-(4-isocyanophenyl)-2-methylidene-3-phenylbutanoate
SMILES[C-]#[N+]c1ccc([C@H](O)[C@H](C(=C)C(=O)OC)c2ccccc2)cc1
InChIInChI=1S/C19H17NO3/c1-13(19(22)23-3)17(14-7-5-4-6-8-14)18(21)15-9-11-16(20-2)12-10-15/h4-12,17-18,21H,1H2,3H3/t17-,18+/m1/s1
InChIKeySWKOMJRSFKWUCK-MSOLQXFVSA-N
MW307.35 g/mol
LogP3.78
Rot. Bonds5

About methyl (3S,4R)-4-hydroxy-4-(4-isocyanophenyl)-2-methylidene-3-phenylbutanoate

methyl (3S,4R)-4-hydroxy-4-(4-isocyanophenyl)-2-methylidene-3-phenylbutanoate (PubChem CID 58957333) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is methyl (3S,4R)-4-hydroxy-4-(4-isocyanophenyl)-2-methylidene-3-phenylbutanoate.

Molecular Properties

Compound Namemethyl (3S,4R)-4-hydroxy-4-(4-isocyanophenyl)-2-methylidene-3-phenylbutanoate
PubChem CID58957333
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Namemethyl (3S,4R)-4-hydroxy-4-(4-isocyanophenyl)-2-methylidene-3-phenylbutanoate
SMILES[C-]#[N+]c1ccc([C@H](O)[C@H](C(=C)C(=O)OC)c2ccccc2)cc1
InChIInChI=1S/C19H17NO3/c1-13(19(22)23-3)17(14-7-5-4-6-8-14)18(21)15-9-11-16(20-2)12-10-15/h4-12,17-18,21H,1H2,3H3/t17-,18+/m1/s1
InChIKeySWKOMJRSFKWUCK-MSOLQXFVSA-N
XLogP3.78
TPSA50.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (3S,4R)-4-hydroxy-4-(4-isocyanophenyl)-2-methylidene-3-phenylbutanoate 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 (3R,4S)-4-hydroxy-2-methylidene-3,4-diphenylbutanoate
CID 122190267
methyl (3R,4S)-4-hydroxy-2-methylidene-3-naphthalen-1-yl-4-phenylbutanoate
CID 164516866
methyl 2-benzhydrylprop-2-enoate
CID 67016942
methyl 2-[bromo(phenyl)methyl]prop-2-enoate
CID 15812396
methyl (3R,4S)-4-(2-methoxybenzoyl)-2-methylidene-3-phenylhex-5-enoate
CID 71712550
methyl (3R,4S)-4-benzoyl-2-methylidene-3-phenylhex-5-enoate
CID 71714346
methyl (2S,3R)-3-(4-bromophenyl)-3-hydroxy-2-phenylpropanoate
CID 72545735
methyl (3S)-4,4,4-trichloro-2-methylidene-3-phenylbutanoate
CID 132597424
methyl 4-hydroxy-2-methylidene-3-phenylbutanoate
CID 10632091
methyl 2-[(S)-acetyloxy(phenyl)methyl]prop-2-enoate
CID 51550449
4-(4-cyanophenyl)-4-hydroxy-2-methylidene-3-phenylbutanoic acid
CID 143506400
methyl 4-benzoyl-3-(4-fluorophenyl)-2-methylidenehex-5-enoate
CID 78156415

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-4-hydroxy-4-(4-isocyanophenyl)-2-methylidene-3-phenylbutanoate?
The IUPAC name of methyl (3S,4R)-4-hydroxy-4-(4-isocyanophenyl)-2-methylidene-3-phenylbutanoate (CID 58957333) is methyl (3S,4R)-4-hydroxy-4-(4-isocyanophenyl)-2-methylidene-3-phenylbutanoate.
What is the SMILES notation for methyl (3S,4R)-4-hydroxy-4-(4-isocyanophenyl)-2-methylidene-3-phenylbutanoate?
The canonical SMILES for methyl (3S,4R)-4-hydroxy-4-(4-isocyanophenyl)-2-methylidene-3-phenylbutanoate is [C-]#[N+]c1ccc([C@H](O)[C@H](C(=C)C(=O)OC)c2ccccc2)cc1.
What is the InChIKey of methyl (3S,4R)-4-hydroxy-4-(4-isocyanophenyl)-2-methylidene-3-phenylbutanoate?
The InChIKey is SWKOMJRSFKWUCK-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H17NO3/c1-13(19(22)23-3)17(14-7-5-4-6-8-14)18(21)15-9-11-16(20-2)12-10-15/h4-12,17-18,21H,1H2,3H3/t17-,18+/m1/s1.
What are the key properties of methyl (3S,4R)-4-hydroxy-4-(4-isocyanophenyl)-2-methylidene-3-phenylbutanoate?
methyl (3S,4R)-4-hydroxy-4-(4-isocyanophenyl)-2-methylidene-3-phenylbutanoate has a molecular weight of 307.35 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-4-hydroxy-4-(4-isocyanophenyl)-2-methylidene-3-phenylbutanoate is sourced from PubChem (CID 58957333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).