benzyl N-[(E,2S)-4-ethoxy-2-hydroxy-2-(trifluoromethyl)but-3-enyl]carbamate

C15H18F3NO4 — CID 2314318

IUPACbenzyl N-[(E,2S)-4-ethoxy-2-hydroxy-2-(trifluoromethyl)but-3-enyl]carbamate
SMILESCCO/C=C/[C@](O)(CNC(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C15H18F3NO4/c1-2-22-9-8-14(21,15(16,17)18)11-19-13(20)23-10-12-6-4-3-5-7-12/h3-9,21H,2,10-11H2,1H3,(H,19,20)/b9-8+/t14-/m0/s1
InChIKeySJTTUGUEWHKCKO-VFNNOXKTSA-N
MW333.31 g/mol
LogP2.76
Rot. Bonds7

About benzyl N-[(E,2S)-4-ethoxy-2-hydroxy-2-(trifluoromethyl)but-3-enyl]carbamate

benzyl N-[(E,2S)-4-ethoxy-2-hydroxy-2-(trifluoromethyl)but-3-enyl]carbamate (PubChem CID 2314318) has the molecular formula C15H18F3NO4 and a molecular weight of 333.31 g/mol. Its IUPAC name is benzyl N-[(E,2S)-4-ethoxy-2-hydroxy-2-(trifluoromethyl)but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(E,2S)-4-ethoxy-2-hydroxy-2-(trifluoromethyl)but-3-enyl]carbamate
PubChem CID2314318
Molecular FormulaC15H18F3NO4
Molecular Weight333.31 g/mol
Exact Mass333.12
IUPAC Namebenzyl N-[(E,2S)-4-ethoxy-2-hydroxy-2-(trifluoromethyl)but-3-enyl]carbamate
SMILESCCO/C=C/[C@](O)(CNC(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C15H18F3NO4/c1-2-22-9-8-14(21,15(16,17)18)11-19-13(20)23-10-12-6-4-3-5-7-12/h3-9,21H,2,10-11H2,1H3,(H,19,20)/b9-8+/t14-/m0/s1
InChIKeySJTTUGUEWHKCKO-VFNNOXKTSA-N
XLogP2.76
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(2-ethyl-2-hydroxybutyl)carbamate
CID 65112360
benzyl N-(3,3,3-trifluoro-2-formyl-2-methylpropyl)carbamate
CID 10913233
benzyl N-(2,2-dimethylpropyl)carbamate
CID 10846637
benzyl N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamate
CID 103835599
benzyl N-(3-amino-2,2-dimethylpropyl)carbamate
CID 5001228
methyl 2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-enoate
CID 14561229
2-hydroxy-2-phenylmethoxy-3-(phenylmethoxycarbonylamino)propanoic acid
CID 142666338
methyl 2,2-dimethyl-3-(phenylmethoxycarbonylamino)propanoate
CID 15042555
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-(2-isocyano-2-methylpropyl)carbamate
CID 66524050
benzyl N-ethylcarbamate;ethane;molecular hydrogen
CID 143096019
benzyl N-[2-(4-bromophenyl)-2-hydroxypropyl]carbamate
CID 110291658

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(E,2S)-4-ethoxy-2-hydroxy-2-(trifluoromethyl)but-3-enyl]carbamate?
The IUPAC name of benzyl N-[(E,2S)-4-ethoxy-2-hydroxy-2-(trifluoromethyl)but-3-enyl]carbamate (CID 2314318) is benzyl N-[(E,2S)-4-ethoxy-2-hydroxy-2-(trifluoromethyl)but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[(E,2S)-4-ethoxy-2-hydroxy-2-(trifluoromethyl)but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[(E,2S)-4-ethoxy-2-hydroxy-2-(trifluoromethyl)but-3-enyl]carbamate is CCO/C=C/[C@](O)(CNC(=O)OCc1ccccc1)C(F)(F)F.
What is the InChIKey of benzyl N-[(E,2S)-4-ethoxy-2-hydroxy-2-(trifluoromethyl)but-3-enyl]carbamate?
The InChIKey is SJTTUGUEWHKCKO-VFNNOXKTSA-N. The full InChI is InChI=1S/C15H18F3NO4/c1-2-22-9-8-14(21,15(16,17)18)11-19-13(20)23-10-12-6-4-3-5-7-12/h3-9,21H,2,10-11H2,1H3,(H,19,20)/b9-8+/t14-/m0/s1.
What are the key properties of benzyl N-[(E,2S)-4-ethoxy-2-hydroxy-2-(trifluoromethyl)but-3-enyl]carbamate?
benzyl N-[(E,2S)-4-ethoxy-2-hydroxy-2-(trifluoromethyl)but-3-enyl]carbamate has a molecular weight of 333.31 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(E,2S)-4-ethoxy-2-hydroxy-2-(trifluoromethyl)but-3-enyl]carbamate is sourced from PubChem (CID 2314318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).