tert-butyl N-[(E,2S)-5-hydroxy-1-phenylpent-3-en-2-yl]carbamate

C16H23NO3 — CID 14325955

IUPACtert-butyl N-[(E,2S)-5-hydroxy-1-phenylpent-3-en-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](/C=C/CO)Cc1ccccc1
InChIInChI=1S/C16H23NO3/c1-16(2,3)20-15(19)17-14(10-7-11-18)12-13-8-5-4-6-9-13/h4-10,14,18H,11-12H2,1-3H3,(H,17,19)/b10-7+/t14-/m1/s1
InChIKeyLDGKQMWUFPKKRJ-DNGMOHDESA-N
MW277.36 g/mol
LogP2.67
Rot. Bonds5

About tert-butyl N-[(E,2S)-5-hydroxy-1-phenylpent-3-en-2-yl]carbamate

tert-butyl N-[(E,2S)-5-hydroxy-1-phenylpent-3-en-2-yl]carbamate (PubChem CID 14325955) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is tert-butyl N-[(E,2S)-5-hydroxy-1-phenylpent-3-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,2S)-5-hydroxy-1-phenylpent-3-en-2-yl]carbamate
PubChem CID14325955
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Nametert-butyl N-[(E,2S)-5-hydroxy-1-phenylpent-3-en-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](/C=C/CO)Cc1ccccc1
InChIInChI=1S/C16H23NO3/c1-16(2,3)20-15(19)17-14(10-7-11-18)12-13-8-5-4-6-9-13/h4-10,14,18H,11-12H2,1-3H3,(H,17,19)/b10-7+/t14-/m1/s1
InChIKeyLDGKQMWUFPKKRJ-DNGMOHDESA-N
XLogP2.67
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,2S)-5-hydroxy-1-phenylpent-3-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,2S)-5-hydroxy-1-phenylpent-3-en-2-yl]carbamate (CID 14325955) is tert-butyl N-[(E,2S)-5-hydroxy-1-phenylpent-3-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,2S)-5-hydroxy-1-phenylpent-3-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,2S)-5-hydroxy-1-phenylpent-3-en-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](/C=C/CO)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[(E,2S)-5-hydroxy-1-phenylpent-3-en-2-yl]carbamate?
The InChIKey is LDGKQMWUFPKKRJ-DNGMOHDESA-N. The full InChI is InChI=1S/C16H23NO3/c1-16(2,3)20-15(19)17-14(10-7-11-18)12-13-8-5-4-6-9-13/h4-10,14,18H,11-12H2,1-3H3,(H,17,19)/b10-7+/t14-/m1/s1.
What are the key properties of tert-butyl N-[(E,2S)-5-hydroxy-1-phenylpent-3-en-2-yl]carbamate?
tert-butyl N-[(E,2S)-5-hydroxy-1-phenylpent-3-en-2-yl]carbamate has a molecular weight of 277.36 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,2S)-5-hydroxy-1-phenylpent-3-en-2-yl]carbamate is sourced from PubChem (CID 14325955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).