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

C17H23Cl2NO3 — CID 58696293

IUPACtert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-hydroxypent-4-en-2-yl]-N-methylcarbamate
SMILESC=CC[C@@](CO)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H23Cl2NO3/c1-6-9-17(11-21,12-7-8-13(18)14(19)10-12)20(5)15(22)23-16(2,3)4/h6-8,10,21H,1,9,11H2,2-5H3/t17-/m1/s1
InChIKeyRFNQUKXFUXHLAB-QGZVFWFLSA-N
MW360.28 g/mol
LogP4.62
Rot. Bonds5

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

tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-hydroxypent-4-en-2-yl]-N-methylcarbamate (PubChem CID 58696293) has the molecular formula C17H23Cl2NO3 and a molecular weight of 360.28 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-hydroxypent-4-en-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-hydroxypent-4-en-2-yl]-N-methylcarbamate
PubChem CID58696293
Molecular FormulaC17H23Cl2NO3
Molecular Weight360.28 g/mol
Exact Mass359.11
IUPAC Nametert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-hydroxypent-4-en-2-yl]-N-methylcarbamate
SMILESC=CC[C@@](CO)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H23Cl2NO3/c1-6-9-17(11-21,12-7-8-13(18)14(19)10-12)20(5)15(22)23-16(2,3)4/h6-8,10,21H,1,9,11H2,2-5H3/t17-/m1/s1
InChIKeyRFNQUKXFUXHLAB-QGZVFWFLSA-N
XLogP4.62
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.28
LogP ≤ 54.62
H-Bond Donors ≤ 51
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-[(2S)-2-(3,4-dichlorophenyl)-1-hydroxypent-4-en-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-hydroxypent-4-en-2-yl]-N-methylcarbamate (CID 58696293) is tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-hydroxypent-4-en-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-hydroxypent-4-en-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-hydroxypent-4-en-2-yl]-N-methylcarbamate is C=CC[C@@](CO)(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-hydroxypent-4-en-2-yl]-N-methylcarbamate?
The InChIKey is RFNQUKXFUXHLAB-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H23Cl2NO3/c1-6-9-17(11-21,12-7-8-13(18)14(19)10-12)20(5)15(22)23-16(2,3)4/h6-8,10,21H,1,9,11H2,2-5H3/t17-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-hydroxypent-4-en-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-hydroxypent-4-en-2-yl]-N-methylcarbamate has a molecular weight of 360.28 g/mol, XLogP of 4.62, 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)-2-(3,4-dichlorophenyl)-1-hydroxypent-4-en-2-yl]-N-methylcarbamate is sourced from PubChem (CID 58696293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).