phenyl (E)-3-[2-(tert-butylamino)cyclohexen-1-yl]-3-hydroxyprop-2-enoate

C19H25NO3 — CID 54699120

IUPACphenyl (E)-3-[2-(tert-butylamino)cyclohexen-1-yl]-3-hydroxyprop-2-enoate
SMILESCC(C)(C)NC1=C(/C(O)=C\C(=O)Oc2ccccc2)CCCC1
InChIInChI=1S/C19H25NO3/c1-19(2,3)20-16-12-8-7-11-15(16)17(21)13-18(22)23-14-9-5-4-6-10-14/h4-6,9-10,13,20-21H,7-8,11-12H2,1-3H3/b17-13+
InChIKeyXZVYLNYPQIJGRJ-GHRIWEEISA-N
MW315.41 g/mol
LogP4.25
Rot. Bonds4

About phenyl (E)-3-[2-(tert-butylamino)cyclohexen-1-yl]-3-hydroxyprop-2-enoate

phenyl (E)-3-[2-(tert-butylamino)cyclohexen-1-yl]-3-hydroxyprop-2-enoate (PubChem CID 54699120) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is phenyl (E)-3-[2-(tert-butylamino)cyclohexen-1-yl]-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Namephenyl (E)-3-[2-(tert-butylamino)cyclohexen-1-yl]-3-hydroxyprop-2-enoate
PubChem CID54699120
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Namephenyl (E)-3-[2-(tert-butylamino)cyclohexen-1-yl]-3-hydroxyprop-2-enoate
SMILESCC(C)(C)NC1=C(/C(O)=C\C(=O)Oc2ccccc2)CCCC1
InChIInChI=1S/C19H25NO3/c1-19(2,3)20-16-12-8-7-11-15(16)17(21)13-18(22)23-14-9-5-4-6-10-14/h4-6,9-10,13,20-21H,7-8,11-12H2,1-3H3/b17-13+
InChIKeyXZVYLNYPQIJGRJ-GHRIWEEISA-N
XLogP4.25
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl (2Z,4Z)-5-(tert-butylamino)-3-hydroxy-4-methyl-5-phenylpenta-2,4-dienoate
CID 54705017
phenyl (2Z,4Z)-5-(tert-butylamino)-3-hydroxy-5-(4-methylphenyl)penta-2,4-dienoate
CID 54686706
phenyl 2-amino-2-methylpropanoate
CID 22002021
methyl 2-anilinocyclooctene-1-carboxylate
CID 50935801
phenyl N-tert-butyl-N-(methylamino)carbamate
CID 174421673
(E,2Z)-2-ethylidene-5-oxo-5-phenoxypent-3-enoic acid
CID 174429213
bis[4-[1-(4-phenoxycarbonyloxyphenyl)-1-phenylethyl]phenyl] carbonate
CID 146554941
diphenyl 2-methyl-2-methylsulfonylpropanedioate
CID 44634248
phenyl (2R)-2-amino-2-phenylpropanoate
CID 142678159
cyclohexane-1,2-dione;phenyl carbonate
CID 21326800
diphenyl oxalate;ethane
CID 162013592
dimethyl carbonate;methyl phenyl carbonate
CID 70311897

Frequently Asked Questions

What is the IUPAC name of phenyl (E)-3-[2-(tert-butylamino)cyclohexen-1-yl]-3-hydroxyprop-2-enoate?
The IUPAC name of phenyl (E)-3-[2-(tert-butylamino)cyclohexen-1-yl]-3-hydroxyprop-2-enoate (CID 54699120) is phenyl (E)-3-[2-(tert-butylamino)cyclohexen-1-yl]-3-hydroxyprop-2-enoate.
What is the SMILES notation for phenyl (E)-3-[2-(tert-butylamino)cyclohexen-1-yl]-3-hydroxyprop-2-enoate?
The canonical SMILES for phenyl (E)-3-[2-(tert-butylamino)cyclohexen-1-yl]-3-hydroxyprop-2-enoate is CC(C)(C)NC1=C(/C(O)=C\C(=O)Oc2ccccc2)CCCC1.
What is the InChIKey of phenyl (E)-3-[2-(tert-butylamino)cyclohexen-1-yl]-3-hydroxyprop-2-enoate?
The InChIKey is XZVYLNYPQIJGRJ-GHRIWEEISA-N. The full InChI is InChI=1S/C19H25NO3/c1-19(2,3)20-16-12-8-7-11-15(16)17(21)13-18(22)23-14-9-5-4-6-10-14/h4-6,9-10,13,20-21H,7-8,11-12H2,1-3H3/b17-13+.
What are the key properties of phenyl (E)-3-[2-(tert-butylamino)cyclohexen-1-yl]-3-hydroxyprop-2-enoate?
phenyl (E)-3-[2-(tert-butylamino)cyclohexen-1-yl]-3-hydroxyprop-2-enoate has a molecular weight of 315.41 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (E)-3-[2-(tert-butylamino)cyclohexen-1-yl]-3-hydroxyprop-2-enoate is sourced from PubChem (CID 54699120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).