ethyl 3-[[4-[(1R)-1-hydroxybutyl]benzoyl]amino]prop-2-enoate

C16H21NO4 — CID 86701431

IUPACethyl 3-[[4-[(1R)-1-hydroxybutyl]benzoyl]amino]prop-2-enoate
SMILESCCC[C@@H](O)c1ccc(C(=O)NC=CC(=O)OCC)cc1
InChIInChI=1S/C16H21NO4/c1-3-5-14(18)12-6-8-13(9-7-12)16(20)17-11-10-15(19)21-4-2/h6-11,14,18H,3-5H2,1-2H3,(H,17,20)/t14-/m1/s1
InChIKeyFHOJGNLJOHUGNL-CQSZACIVSA-N
MW291.35 g/mol
LogP2.33
Rot. Bonds7

About ethyl 3-[[4-[(1R)-1-hydroxybutyl]benzoyl]amino]prop-2-enoate

ethyl 3-[[4-[(1R)-1-hydroxybutyl]benzoyl]amino]prop-2-enoate (PubChem CID 86701431) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is ethyl 3-[[4-[(1R)-1-hydroxybutyl]benzoyl]amino]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[[4-[(1R)-1-hydroxybutyl]benzoyl]amino]prop-2-enoate
PubChem CID86701431
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nameethyl 3-[[4-[(1R)-1-hydroxybutyl]benzoyl]amino]prop-2-enoate
SMILESCCC[C@@H](O)c1ccc(C(=O)NC=CC(=O)OCC)cc1
InChIInChI=1S/C16H21NO4/c1-3-5-14(18)12-6-8-13(9-7-12)16(20)17-11-10-15(19)21-4-2/h6-11,14,18H,3-5H2,1-2H3,(H,17,20)/t14-/m1/s1
InChIKeyFHOJGNLJOHUGNL-CQSZACIVSA-N
XLogP2.33
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(1-hydroxybutyl)benzoate
CID 67981039
ethyl (E)-3-(pyridine-3-carbonylamino)prop-2-enoate
CID 102078444
N-(1,3-dihydroxypropan-2-yl)-4-[4-[(1R)-1-hydroxybutyl]phenyl]benzamide
CID 126425192
1-[4-(1-hydroxybutyl)phenyl]-3-methylbutan-1-one
CID 158955383
ethyl (E)-3-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]prop-2-enoate
CID 27901978
ethyl 2,3-dihydroxy-3-[4-(methylcarbamoyl)phenyl]propanoate
CID 171866592
ethane;1-(4-methylphenyl)butan-1-ol
CID 143727962
ethyl 3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoate
CID 169480970
ethyl 3-[[4-[(3,3-dimethylcyclobutyl)-[[2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]amino]methyl]benzoyl]amino]prop-2-enoate
CID 131731954
ethyl (Z)-3-(prop-2-enoylamino)prop-2-enoate
CID 71619731
ethyl 3-(2,2-dimethylhydrazinyl)prop-2-enoate
CID 143226823
ethyl 3-(ethoxyamino)prop-2-enoate;hydrochloride
CID 173062776

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[(1R)-1-hydroxybutyl]benzoyl]amino]prop-2-enoate?
The IUPAC name of ethyl 3-[[4-[(1R)-1-hydroxybutyl]benzoyl]amino]prop-2-enoate (CID 86701431) is ethyl 3-[[4-[(1R)-1-hydroxybutyl]benzoyl]amino]prop-2-enoate.
What is the SMILES notation for ethyl 3-[[4-[(1R)-1-hydroxybutyl]benzoyl]amino]prop-2-enoate?
The canonical SMILES for ethyl 3-[[4-[(1R)-1-hydroxybutyl]benzoyl]amino]prop-2-enoate is CCC[C@@H](O)c1ccc(C(=O)NC=CC(=O)OCC)cc1.
What is the InChIKey of ethyl 3-[[4-[(1R)-1-hydroxybutyl]benzoyl]amino]prop-2-enoate?
The InChIKey is FHOJGNLJOHUGNL-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21NO4/c1-3-5-14(18)12-6-8-13(9-7-12)16(20)17-11-10-15(19)21-4-2/h6-11,14,18H,3-5H2,1-2H3,(H,17,20)/t14-/m1/s1.
What are the key properties of ethyl 3-[[4-[(1R)-1-hydroxybutyl]benzoyl]amino]prop-2-enoate?
ethyl 3-[[4-[(1R)-1-hydroxybutyl]benzoyl]amino]prop-2-enoate has a molecular weight of 291.35 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[(1R)-1-hydroxybutyl]benzoyl]amino]prop-2-enoate is sourced from PubChem (CID 86701431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).