tert-butyl N-[(2S)-3-oxo-1-phenylpent-4-en-2-yl]carbamate

C16H21NO3 — CID 15296047

IUPACtert-butyl N-[(2S)-3-oxo-1-phenylpent-4-en-2-yl]carbamate
SMILESC=CC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO3/c1-5-14(18)13(11-12-9-7-6-8-10-12)17-15(19)20-16(2,3)4/h5-10,13H,1,11H2,2-4H3,(H,17,19)/t13-/m0/s1
InChIKeyYAABAAPIHZWIND-ZDUSSCGKSA-N
MW275.35 g/mol
LogP2.88
Rot. Bonds5

About tert-butyl N-[(2S)-3-oxo-1-phenylpent-4-en-2-yl]carbamate

tert-butyl N-[(2S)-3-oxo-1-phenylpent-4-en-2-yl]carbamate (PubChem CID 15296047) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-oxo-1-phenylpent-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-oxo-1-phenylpent-4-en-2-yl]carbamate
PubChem CID15296047
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nametert-butyl N-[(2S)-3-oxo-1-phenylpent-4-en-2-yl]carbamate
SMILESC=CC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO3/c1-5-14(18)13(11-12-9-7-6-8-10-12)17-15(19)20-16(2,3)4/h5-10,13H,1,11H2,2-4H3,(H,17,19)/t13-/m0/s1
InChIKeyYAABAAPIHZWIND-ZDUSSCGKSA-N
XLogP2.88
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 ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-oxo-1-phenylpent-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-oxo-1-phenylpent-4-en-2-yl]carbamate (CID 15296047) is tert-butyl N-[(2S)-3-oxo-1-phenylpent-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-oxo-1-phenylpent-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-oxo-1-phenylpent-4-en-2-yl]carbamate is C=CC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-3-oxo-1-phenylpent-4-en-2-yl]carbamate?
The InChIKey is YAABAAPIHZWIND-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21NO3/c1-5-14(18)13(11-12-9-7-6-8-10-12)17-15(19)20-16(2,3)4/h5-10,13H,1,11H2,2-4H3,(H,17,19)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-oxo-1-phenylpent-4-en-2-yl]carbamate?
tert-butyl N-[(2S)-3-oxo-1-phenylpent-4-en-2-yl]carbamate has a molecular weight of 275.35 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-oxo-1-phenylpent-4-en-2-yl]carbamate is sourced from PubChem (CID 15296047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).