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

C16H21NO3 — CID 87517117

IUPACtert-butyl N-[(E,3S)-5-oxo-1-phenylpent-1-en-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](/C=C/c1ccccc1)CC=O
InChIInChI=1S/C16H21NO3/c1-16(2,3)20-15(19)17-14(11-12-18)10-9-13-7-5-4-6-8-13/h4-10,12,14H,11H2,1-3H3,(H,17,19)/b10-9+/t14-/m1/s1
InChIKeyOHTPICMCJYRTCU-ATWMFIQVSA-N
MW275.35 g/mol
LogP3.18
Rot. Bonds5

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

tert-butyl N-[(E,3S)-5-oxo-1-phenylpent-1-en-3-yl]carbamate (PubChem CID 87517117) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is tert-butyl N-[(E,3S)-5-oxo-1-phenylpent-1-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,3S)-5-oxo-1-phenylpent-1-en-3-yl]carbamate
PubChem CID87517117
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nametert-butyl N-[(E,3S)-5-oxo-1-phenylpent-1-en-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](/C=C/c1ccccc1)CC=O
InChIInChI=1S/C16H21NO3/c1-16(2,3)20-15(19)17-14(11-12-18)10-9-13-7-5-4-6-8-13/h4-10,12,14H,11H2,1-3H3,(H,17,19)/b10-9+/t14-/m1/s1
InChIKeyOHTPICMCJYRTCU-ATWMFIQVSA-N
XLogP3.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,3S)-5-oxo-1-phenylpent-1-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,3S)-5-oxo-1-phenylpent-1-en-3-yl]carbamate (CID 87517117) is tert-butyl N-[(E,3S)-5-oxo-1-phenylpent-1-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,3S)-5-oxo-1-phenylpent-1-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,3S)-5-oxo-1-phenylpent-1-en-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H](/C=C/c1ccccc1)CC=O.
What is the InChIKey of tert-butyl N-[(E,3S)-5-oxo-1-phenylpent-1-en-3-yl]carbamate?
The InChIKey is OHTPICMCJYRTCU-ATWMFIQVSA-N. The full InChI is InChI=1S/C16H21NO3/c1-16(2,3)20-15(19)17-14(11-12-18)10-9-13-7-5-4-6-8-13/h4-10,12,14H,11H2,1-3H3,(H,17,19)/b10-9+/t14-/m1/s1.
What are the key properties of tert-butyl N-[(E,3S)-5-oxo-1-phenylpent-1-en-3-yl]carbamate?
tert-butyl N-[(E,3S)-5-oxo-1-phenylpent-1-en-3-yl]carbamate has a molecular weight of 275.35 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,3S)-5-oxo-1-phenylpent-1-en-3-yl]carbamate is sourced from PubChem (CID 87517117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).