tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-oxopent-4-en-2-yl]-N-methylcarbamate

C17H21Cl2NO3 — CID 58696265

IUPACtert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-oxopent-4-en-2-yl]-N-methylcarbamate
SMILESC=CC[C@@](C=O)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H21Cl2NO3/c1-6-9-17(11-21,12-7-8-13(18)14(19)10-12)20(5)15(22)23-16(2,3)4/h6-8,10-11H,1,9H2,2-5H3/t17-/m1/s1
InChIKeyRQDQLCBYMZZZBM-QGZVFWFLSA-N
MW358.27 g/mol
LogP4.83
Rot. Bonds5

About tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-oxopent-4-en-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-oxopent-4-en-2-yl]-N-methylcarbamate (PubChem CID 58696265) has the molecular formula C17H21Cl2NO3 and a molecular weight of 358.27 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-oxopent-4-en-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-oxopent-4-en-2-yl]-N-methylcarbamate
PubChem CID58696265
Molecular FormulaC17H21Cl2NO3
Molecular Weight358.27 g/mol
Exact Mass357.09
IUPAC Nametert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-oxopent-4-en-2-yl]-N-methylcarbamate
SMILESC=CC[C@@](C=O)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H21Cl2NO3/c1-6-9-17(11-21,12-7-8-13(18)14(19)10-12)20(5)15(22)23-16(2,3)4/h6-8,10-11H,1,9H2,2-5H3/t17-/m1/s1
InChIKeyRQDQLCBYMZZZBM-QGZVFWFLSA-N
XLogP4.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.27
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-oxopent-4-en-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-oxopent-4-en-2-yl]-N-methylcarbamate (CID 58696265) is tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-oxopent-4-en-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-oxopent-4-en-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-oxopent-4-en-2-yl]-N-methylcarbamate is C=CC[C@@](C=O)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-oxopent-4-en-2-yl]-N-methylcarbamate?
The InChIKey is RQDQLCBYMZZZBM-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H21Cl2NO3/c1-6-9-17(11-21,12-7-8-13(18)14(19)10-12)20(5)15(22)23-16(2,3)4/h6-8,10-11H,1,9H2,2-5H3/t17-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-oxopent-4-en-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-oxopent-4-en-2-yl]-N-methylcarbamate has a molecular weight of 358.27 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-oxopent-4-en-2-yl]-N-methylcarbamate is sourced from PubChem (CID 58696265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).