methyl (Z,2R)-4-[di(propan-2-yl)carbamoyloxy]-2-phenylbut-3-enoate

C18H25NO4 — CID 100924638

IUPACmethyl (Z,2R)-4-[di(propan-2-yl)carbamoyloxy]-2-phenylbut-3-enoate
SMILESCOC(=O)[C@H](/C=C\OC(=O)N(C(C)C)C(C)C)c1ccccc1
InChIInChI=1S/C18H25NO4/c1-13(2)19(14(3)4)18(21)23-12-11-16(17(20)22-5)15-9-7-6-8-10-15/h6-14,16H,1-5H3/b12-11-/t16-/m1/s1
InChIKeyZYWBQIIJSURSKD-YUQCYMQKSA-N
MW319.40 g/mol
LogP3.71
Rot. Bonds6

About methyl (Z,2R)-4-[di(propan-2-yl)carbamoyloxy]-2-phenylbut-3-enoate

methyl (Z,2R)-4-[di(propan-2-yl)carbamoyloxy]-2-phenylbut-3-enoate (PubChem CID 100924638) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is methyl (Z,2R)-4-[di(propan-2-yl)carbamoyloxy]-2-phenylbut-3-enoate.

Molecular Properties

Compound Namemethyl (Z,2R)-4-[di(propan-2-yl)carbamoyloxy]-2-phenylbut-3-enoate
PubChem CID100924638
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Namemethyl (Z,2R)-4-[di(propan-2-yl)carbamoyloxy]-2-phenylbut-3-enoate
SMILESCOC(=O)[C@H](/C=C\OC(=O)N(C(C)C)C(C)C)c1ccccc1
InChIInChI=1S/C18H25NO4/c1-13(2)19(14(3)4)18(21)23-12-11-16(17(20)22-5)15-9-7-6-8-10-15/h6-14,16H,1-5H3/b12-11-/t16-/m1/s1
InChIKeyZYWBQIIJSURSKD-YUQCYMQKSA-N
XLogP3.71
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze methyl (Z,2R)-4-[di(propan-2-yl)carbamoyloxy]-2-phenylbut-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

ethane;methyl 2-phenylbut-3-enoate
CID 177056138
[(E)-1-phenylbut-2-enyl] N,N-di(propan-2-yl)carbamate
CID 102052023
[(Z)-4-hydroxy-3,3-dimethyl-4-phenylpent-1-enyl] N,N-di(propan-2-yl)carbamate
CID 134902915
[(Z,3S,4S)-4-hydroxy-3,5,5-trimethylhex-1-enyl] N,N-di(propan-2-yl)carbamate
CID 101418704
[2-[hydroxy(phenyl)methyl]phenyl] N,N-di(propan-2-yl)carbamate
CID 15423381
[(2S)-2-[di(propan-2-yl)carbamoyloxy]-2-phenylethyl] N,N-di(propan-2-yl)carbamate
CID 102588636
methyl 2-deuterio-2-phenylpropanoate
CID 11984149
methyl 2-methyl-3,3-diphenylpropanoate
CID 14089584
3-phenylbut-1-enyl acetate
CID 154165575
methyl 3-methyl-4-oxo-2-phenylpentanoate
CID 101419627
methyl 4-amino-2-phenylpentanoate
CID 57041145
methyl 2-phenylpropanoate;sulfuryl dichloride
CID 174591515

Frequently Asked Questions

What is the IUPAC name of methyl (Z,2R)-4-[di(propan-2-yl)carbamoyloxy]-2-phenylbut-3-enoate?
The IUPAC name of methyl (Z,2R)-4-[di(propan-2-yl)carbamoyloxy]-2-phenylbut-3-enoate (CID 100924638) is methyl (Z,2R)-4-[di(propan-2-yl)carbamoyloxy]-2-phenylbut-3-enoate.
What is the SMILES notation for methyl (Z,2R)-4-[di(propan-2-yl)carbamoyloxy]-2-phenylbut-3-enoate?
The canonical SMILES for methyl (Z,2R)-4-[di(propan-2-yl)carbamoyloxy]-2-phenylbut-3-enoate is COC(=O)[C@H](/C=C\OC(=O)N(C(C)C)C(C)C)c1ccccc1.
What is the InChIKey of methyl (Z,2R)-4-[di(propan-2-yl)carbamoyloxy]-2-phenylbut-3-enoate?
The InChIKey is ZYWBQIIJSURSKD-YUQCYMQKSA-N. The full InChI is InChI=1S/C18H25NO4/c1-13(2)19(14(3)4)18(21)23-12-11-16(17(20)22-5)15-9-7-6-8-10-15/h6-14,16H,1-5H3/b12-11-/t16-/m1/s1.
What are the key properties of methyl (Z,2R)-4-[di(propan-2-yl)carbamoyloxy]-2-phenylbut-3-enoate?
methyl (Z,2R)-4-[di(propan-2-yl)carbamoyloxy]-2-phenylbut-3-enoate has a molecular weight of 319.40 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,2R)-4-[di(propan-2-yl)carbamoyloxy]-2-phenylbut-3-enoate is sourced from PubChem (CID 100924638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).