tert-butyl N-[cyclohex-2-en-1-yl(thiophen-2-yl)methyl]-N-hydroxycarbamate

C16H23NO3S — CID 24813621

IUPACtert-butyl N-[cyclohex-2-en-1-yl(thiophen-2-yl)methyl]-N-hydroxycarbamate
SMILESCC(C)(C)OC(=O)N(O)C(c1cccs1)C1C=CCCC1
InChIInChI=1S/C16H23NO3S/c1-16(2,3)20-15(18)17(19)14(13-10-7-11-21-13)12-8-5-4-6-9-12/h5,7-8,10-12,14,19H,4,6,9H2,1-3H3
InChIKeyLRPCZJRDKGNKPO-UHFFFAOYSA-N
MW309.43 g/mol
LogP4.77
Rot. Bonds3

About tert-butyl N-[cyclohex-2-en-1-yl(thiophen-2-yl)methyl]-N-hydroxycarbamate

tert-butyl N-[cyclohex-2-en-1-yl(thiophen-2-yl)methyl]-N-hydroxycarbamate (PubChem CID 24813621) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is tert-butyl N-[cyclohex-2-en-1-yl(thiophen-2-yl)methyl]-N-hydroxycarbamate.

Molecular Properties

Compound Nametert-butyl N-[cyclohex-2-en-1-yl(thiophen-2-yl)methyl]-N-hydroxycarbamate
PubChem CID24813621
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Nametert-butyl N-[cyclohex-2-en-1-yl(thiophen-2-yl)methyl]-N-hydroxycarbamate
SMILESCC(C)(C)OC(=O)N(O)C(c1cccs1)C1C=CCCC1
InChIInChI=1S/C16H23NO3S/c1-16(2,3)20-15(18)17(19)14(13-10-7-11-21-13)12-8-5-4-6-9-12/h5,7-8,10-12,14,19H,4,6,9H2,1-3H3
InChIKeyLRPCZJRDKGNKPO-UHFFFAOYSA-N
XLogP4.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[cyclohex-2-en-1-yl(thiophen-2-yl)methyl]-N-hydroxycarbamate?
The IUPAC name of tert-butyl N-[cyclohex-2-en-1-yl(thiophen-2-yl)methyl]-N-hydroxycarbamate (CID 24813621) is tert-butyl N-[cyclohex-2-en-1-yl(thiophen-2-yl)methyl]-N-hydroxycarbamate.
What is the SMILES notation for tert-butyl N-[cyclohex-2-en-1-yl(thiophen-2-yl)methyl]-N-hydroxycarbamate?
The canonical SMILES for tert-butyl N-[cyclohex-2-en-1-yl(thiophen-2-yl)methyl]-N-hydroxycarbamate is CC(C)(C)OC(=O)N(O)C(c1cccs1)C1C=CCCC1.
What is the InChIKey of tert-butyl N-[cyclohex-2-en-1-yl(thiophen-2-yl)methyl]-N-hydroxycarbamate?
The InChIKey is LRPCZJRDKGNKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-16(2,3)20-15(18)17(19)14(13-10-7-11-21-13)12-8-5-4-6-9-12/h5,7-8,10-12,14,19H,4,6,9H2,1-3H3.
What are the key properties of tert-butyl N-[cyclohex-2-en-1-yl(thiophen-2-yl)methyl]-N-hydroxycarbamate?
tert-butyl N-[cyclohex-2-en-1-yl(thiophen-2-yl)methyl]-N-hydroxycarbamate has a molecular weight of 309.43 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[cyclohex-2-en-1-yl(thiophen-2-yl)methyl]-N-hydroxycarbamate is sourced from PubChem (CID 24813621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).