(E,2S)-4-(3-bromophenyl)-N-tert-butyl-2-hydroxybut-3-enamide

C14H18BrNO2 — CID 138982264

IUPAC(E,2S)-4-(3-bromophenyl)-N-tert-butyl-2-hydroxybut-3-enamide
SMILESCC(C)(C)NC(=O)[C@@H](O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C14H18BrNO2/c1-14(2,3)16-13(18)12(17)8-7-10-5-4-6-11(15)9-10/h4-9,12,17H,1-3H3,(H,16,18)/b8-7+/t12-/m0/s1
InChIKeyMPCZIPMKIVIULW-GUOLPTJISA-N
MW312.21 g/mol
LogP2.74
Rot. Bonds3

About (E,2S)-4-(3-bromophenyl)-N-tert-butyl-2-hydroxybut-3-enamide

(E,2S)-4-(3-bromophenyl)-N-tert-butyl-2-hydroxybut-3-enamide (PubChem CID 138982264) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is (E,2S)-4-(3-bromophenyl)-N-tert-butyl-2-hydroxybut-3-enamide.

Molecular Properties

Compound Name(E,2S)-4-(3-bromophenyl)-N-tert-butyl-2-hydroxybut-3-enamide
PubChem CID138982264
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name(E,2S)-4-(3-bromophenyl)-N-tert-butyl-2-hydroxybut-3-enamide
SMILESCC(C)(C)NC(=O)[C@@H](O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C14H18BrNO2/c1-14(2,3)16-13(18)12(17)8-7-10-5-4-6-11(15)9-10/h4-9,12,17H,1-3H3,(H,16,18)/b8-7+/t12-/m0/s1
InChIKeyMPCZIPMKIVIULW-GUOLPTJISA-N
XLogP2.74
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(E)-N-tert-butyl-2-hydroxy-4-phenylbut-3-enamide
CID 11276349
(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,2S)-4-(4-bromophenyl)-N-tert-butyl-2-hydroxybut-3-enamide
CID 138982265
(E,2S)-N-tert-butyl-2-hydroxy-4-(4-methylphenyl)but-3-enamide
CID 138982398
(E)-3-(5-bromo-2-fluorophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 115884572
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 8452482
(E,2S)-N-tert-butyl-2-hydroxy-3-methyl-4-phenylbut-3-enamide
CID 11651707
3-(3-bromophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)propanamide
CID 43390569

Frequently Asked Questions

What is the IUPAC name of (E,2S)-4-(3-bromophenyl)-N-tert-butyl-2-hydroxybut-3-enamide?
The IUPAC name of (E,2S)-4-(3-bromophenyl)-N-tert-butyl-2-hydroxybut-3-enamide (CID 138982264) is (E,2S)-4-(3-bromophenyl)-N-tert-butyl-2-hydroxybut-3-enamide.
What is the SMILES notation for (E,2S)-4-(3-bromophenyl)-N-tert-butyl-2-hydroxybut-3-enamide?
The canonical SMILES for (E,2S)-4-(3-bromophenyl)-N-tert-butyl-2-hydroxybut-3-enamide is CC(C)(C)NC(=O)[C@@H](O)/C=C/c1cccc(Br)c1.
What is the InChIKey of (E,2S)-4-(3-bromophenyl)-N-tert-butyl-2-hydroxybut-3-enamide?
The InChIKey is MPCZIPMKIVIULW-GUOLPTJISA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-14(2,3)16-13(18)12(17)8-7-10-5-4-6-11(15)9-10/h4-9,12,17H,1-3H3,(H,16,18)/b8-7+/t12-/m0/s1.
What are the key properties of (E,2S)-4-(3-bromophenyl)-N-tert-butyl-2-hydroxybut-3-enamide?
(E,2S)-4-(3-bromophenyl)-N-tert-butyl-2-hydroxybut-3-enamide has a molecular weight of 312.21 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-4-(3-bromophenyl)-N-tert-butyl-2-hydroxybut-3-enamide is sourced from PubChem (CID 138982264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).