(E,2S)-N-tert-butyl-2-hydroxy-4-(4-methylphenyl)but-3-enamide

C15H21NO2 — CID 138982398

IUPAC(E,2S)-N-tert-butyl-2-hydroxy-4-(4-methylphenyl)but-3-enamide
SMILESCc1ccc(/C=C/[C@H](O)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C15H21NO2/c1-11-5-7-12(8-6-11)9-10-13(17)14(18)16-15(2,3)4/h5-10,13,17H,1-4H3,(H,16,18)/b10-9+/t13-/m0/s1
InChIKeyBVICGZGAEMARCX-LXKVQUBZSA-N
MW247.34 g/mol
LogP2.28
Rot. Bonds3

About (E,2S)-N-tert-butyl-2-hydroxy-4-(4-methylphenyl)but-3-enamide

(E,2S)-N-tert-butyl-2-hydroxy-4-(4-methylphenyl)but-3-enamide (PubChem CID 138982398) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is (E,2S)-N-tert-butyl-2-hydroxy-4-(4-methylphenyl)but-3-enamide.

Molecular Properties

Compound Name(E,2S)-N-tert-butyl-2-hydroxy-4-(4-methylphenyl)but-3-enamide
PubChem CID138982398
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name(E,2S)-N-tert-butyl-2-hydroxy-4-(4-methylphenyl)but-3-enamide
SMILESCc1ccc(/C=C/[C@H](O)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C15H21NO2/c1-11-5-7-12(8-6-11)9-10-13(17)14(18)16-15(2,3)4/h5-10,13,17H,1-4H3,(H,16,18)/b10-9+/t13-/m0/s1
InChIKeyBVICGZGAEMARCX-LXKVQUBZSA-N
XLogP2.28
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(E,2S,3R)-1,3-dihydroxy-5-phenylpent-4-en-2-yl]acetamide
CID 10752241
(E)-N-tert-butyl-2-hydroxy-4-phenylbut-3-enamide
CID 11276349
(E,2S)-N-tert-butyl-2-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-enamide
CID 138982397
(E,2S)-N-tert-butyl-4-(2-fluorophenyl)-2-hydroxybut-3-enamide
CID 138982597
(E,2S)-N-tert-butyl-4-(4-fluorophenyl)-2-hydroxybut-3-enamide
CID 138982598
(E,2S)-N-tert-butyl-4-(3-fluorophenyl)-2-hydroxybut-3-enamide
CID 138982786
(E)-N-tert-butyl-2-hydroxy-3-methyl-4-phenylbut-3-enamide
CID 101254347
(E,2S)-N-tert-butyl-2-hydroxy-4-phenylbut-3-enamide
CID 11608331
(E)-N-tert-butyl-4-phenyl-2-propan-2-yloxybut-3-enamide
CID 42643082
(E,2R)-2-hydroxy-4-phenyl-N,N-di(propan-2-yl)but-3-enamide
CID 134917851
[(E)-1-(tert-butylamino)-4-(4-methylphenyl)-1-oxobut-3-en-2-yl] acetate
CID 135003514
(E)-2-hydroxy-4-phenyl-N-(2,4,4-trimethylhexan-2-yl)but-3-enamide
CID 135004656

Frequently Asked Questions

What is the IUPAC name of (E,2S)-N-tert-butyl-2-hydroxy-4-(4-methylphenyl)but-3-enamide?
The IUPAC name of (E,2S)-N-tert-butyl-2-hydroxy-4-(4-methylphenyl)but-3-enamide (CID 138982398) is (E,2S)-N-tert-butyl-2-hydroxy-4-(4-methylphenyl)but-3-enamide.
What is the SMILES notation for (E,2S)-N-tert-butyl-2-hydroxy-4-(4-methylphenyl)but-3-enamide?
The canonical SMILES for (E,2S)-N-tert-butyl-2-hydroxy-4-(4-methylphenyl)but-3-enamide is Cc1ccc(/C=C/[C@H](O)C(=O)NC(C)(C)C)cc1.
What is the InChIKey of (E,2S)-N-tert-butyl-2-hydroxy-4-(4-methylphenyl)but-3-enamide?
The InChIKey is BVICGZGAEMARCX-LXKVQUBZSA-N. The full InChI is InChI=1S/C15H21NO2/c1-11-5-7-12(8-6-11)9-10-13(17)14(18)16-15(2,3)4/h5-10,13,17H,1-4H3,(H,16,18)/b10-9+/t13-/m0/s1.
What are the key properties of (E,2S)-N-tert-butyl-2-hydroxy-4-(4-methylphenyl)but-3-enamide?
(E,2S)-N-tert-butyl-2-hydroxy-4-(4-methylphenyl)but-3-enamide has a molecular weight of 247.34 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-N-tert-butyl-2-hydroxy-4-(4-methylphenyl)but-3-enamide is sourced from PubChem (CID 138982398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).