tert-butyl N-[(2R)-1-hydroxy-4-oxo-4-thiophen-2-ylbutan-2-yl]carbamate

C13H19NO4S — CID 71508403

IUPACtert-butyl N-[(2R)-1-hydroxy-4-oxo-4-thiophen-2-ylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CO)CC(=O)c1cccs1
InChIInChI=1S/C13H19NO4S/c1-13(2,3)18-12(17)14-9(8-15)7-10(16)11-5-4-6-19-11/h4-6,9,15H,7-8H2,1-3H3,(H,14,17)/t9-/m1/s1
InChIKeyKJWUODJSPGWXBD-SECBINFHSA-N
MW285.36 g/mol
LogP2.21
Rot. Bonds5

About tert-butyl N-[(2R)-1-hydroxy-4-oxo-4-thiophen-2-ylbutan-2-yl]carbamate

tert-butyl N-[(2R)-1-hydroxy-4-oxo-4-thiophen-2-ylbutan-2-yl]carbamate (PubChem CID 71508403) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-hydroxy-4-oxo-4-thiophen-2-ylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-hydroxy-4-oxo-4-thiophen-2-ylbutan-2-yl]carbamate
PubChem CID71508403
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Nametert-butyl N-[(2R)-1-hydroxy-4-oxo-4-thiophen-2-ylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CO)CC(=O)c1cccs1
InChIInChI=1S/C13H19NO4S/c1-13(2,3)18-12(17)14-9(8-15)7-10(16)11-5-4-6-19-11/h4-6,9,15H,7-8H2,1-3H3,(H,14,17)/t9-/m1/s1
InChIKeyKJWUODJSPGWXBD-SECBINFHSA-N
XLogP2.21
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2R)-1-hydroxy-4-(4-methylphenyl)-4-oxobutan-2-yl]carbamate
CID 71508348
tert-butyl N-(1,3-dihydroxy-1-thiophen-2-ylpropan-2-yl)carbamate
CID 75586810
tert-butyl N-(3-amino-1-oxo-1-thiophen-2-ylpropan-2-yl)carbamate
CID 67508736
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane
CID 159653133
tert-butyl N-(1-chloro-2-thiophen-2-ylethyl)carbamate
CID 70494675
tert-butyl N-[(2R)-4-amino-1-hydroxy-4-oxobutan-2-yl]carbamate
CID 51387393
tert-butyl N-(4-amino-1-hydroxy-4-oxobutan-2-yl)carbamate
CID 53396005
tert-butyl N-(1-thiophen-2-ylethyl)carbamate
CID 63788673
sodium;boranuide;tert-butyl (3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 173145039
tert-butyl N-[(2R)-1-hydroxy-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 71511817
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-oxo-4-thiophen-2-ylbutyl)carbamate
CID 132578613
tert-butyl N-[1-hydroxy-3-(4-iodophenyl)propan-2-yl]carbamate
CID 45358210

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-hydroxy-4-oxo-4-thiophen-2-ylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-hydroxy-4-oxo-4-thiophen-2-ylbutan-2-yl]carbamate (CID 71508403) is tert-butyl N-[(2R)-1-hydroxy-4-oxo-4-thiophen-2-ylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-hydroxy-4-oxo-4-thiophen-2-ylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-hydroxy-4-oxo-4-thiophen-2-ylbutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CO)CC(=O)c1cccs1.
What is the InChIKey of tert-butyl N-[(2R)-1-hydroxy-4-oxo-4-thiophen-2-ylbutan-2-yl]carbamate?
The InChIKey is KJWUODJSPGWXBD-SECBINFHSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-13(2,3)18-12(17)14-9(8-15)7-10(16)11-5-4-6-19-11/h4-6,9,15H,7-8H2,1-3H3,(H,14,17)/t9-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-hydroxy-4-oxo-4-thiophen-2-ylbutan-2-yl]carbamate?
tert-butyl N-[(2R)-1-hydroxy-4-oxo-4-thiophen-2-ylbutan-2-yl]carbamate has a molecular weight of 285.36 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-hydroxy-4-oxo-4-thiophen-2-ylbutan-2-yl]carbamate is sourced from PubChem (CID 71508403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).