tert-butyl N-(1,3-dihydroxy-1-thiophen-2-ylpropan-2-yl)carbamate

C12H19NO4S — CID 75586810

IUPACtert-butyl N-(1,3-dihydroxy-1-thiophen-2-ylpropan-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(CO)C(O)c1cccs1
InChIInChI=1S/C12H19NO4S/c1-12(2,3)17-11(16)13-8(7-14)10(15)9-5-4-6-18-9/h4-6,8,10,14-15H,7H2,1-3H3,(H,13,16)
InChIKeyQPCDTUJEIATVHH-UHFFFAOYSA-N
MW273.35 g/mol
LogP1.67
Rot. Bonds4

About tert-butyl N-(1,3-dihydroxy-1-thiophen-2-ylpropan-2-yl)carbamate

tert-butyl N-(1,3-dihydroxy-1-thiophen-2-ylpropan-2-yl)carbamate (PubChem CID 75586810) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is tert-butyl N-(1,3-dihydroxy-1-thiophen-2-ylpropan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1,3-dihydroxy-1-thiophen-2-ylpropan-2-yl)carbamate
PubChem CID75586810
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Nametert-butyl N-(1,3-dihydroxy-1-thiophen-2-ylpropan-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(CO)C(O)c1cccs1
InChIInChI=1S/C12H19NO4S/c1-12(2,3)17-11(16)13-8(7-14)10(15)9-5-4-6-18-9/h4-6,8,10,14-15H,7H2,1-3H3,(H,13,16)
InChIKeyQPCDTUJEIATVHH-UHFFFAOYSA-N
XLogP1.67
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate
CID 102314551
tert-butyl N-(1-thiophen-2-ylethyl)carbamate
CID 63788673
tert-butyl N-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]carbamate
CID 12071428
tert-butyl N-[(2R)-1-hydroxy-4-oxo-4-thiophen-2-ylbutan-2-yl]carbamate
CID 71508403
(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-thiophen-2-ylbutanoic acid
CID 102516088
tert-butyl N-[(1S,2R)-2-nitro-1-thiophen-2-ylpropyl]carbamate
CID 46201421
tert-butyl N-[1-(5-fluoro-2-pyridinyl)-1,3-dihydroxypropan-2-yl]carbamate
CID 155173285
tert-butyl N-[(2R,3R)-4-chloro-3-hydroxy-1-thiophen-2-ylbutan-2-yl]carbamate
CID 70308526
tert-butyl N-[2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]carbamate
CID 68555774
tert-butyl N-(1-chloro-2-thiophen-2-ylethyl)carbamate
CID 70494675
tert-butyl N-[1-(thiophen-2-ylamino)propan-2-yl]carbamate
CID 90458389
tert-butyl N-[(2R,3S)-1,3-dihydroxy-4-methylpentan-2-yl]carbamate
CID 14310881

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1,3-dihydroxy-1-thiophen-2-ylpropan-2-yl)carbamate?
The IUPAC name of tert-butyl N-(1,3-dihydroxy-1-thiophen-2-ylpropan-2-yl)carbamate (CID 75586810) is tert-butyl N-(1,3-dihydroxy-1-thiophen-2-ylpropan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1,3-dihydroxy-1-thiophen-2-ylpropan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(1,3-dihydroxy-1-thiophen-2-ylpropan-2-yl)carbamate is CC(C)(C)OC(=O)NC(CO)C(O)c1cccs1.
What is the InChIKey of tert-butyl N-(1,3-dihydroxy-1-thiophen-2-ylpropan-2-yl)carbamate?
The InChIKey is QPCDTUJEIATVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-12(2,3)17-11(16)13-8(7-14)10(15)9-5-4-6-18-9/h4-6,8,10,14-15H,7H2,1-3H3,(H,13,16).
What are the key properties of tert-butyl N-(1,3-dihydroxy-1-thiophen-2-ylpropan-2-yl)carbamate?
tert-butyl N-(1,3-dihydroxy-1-thiophen-2-ylpropan-2-yl)carbamate has a molecular weight of 273.35 g/mol, XLogP of 1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1,3-dihydroxy-1-thiophen-2-ylpropan-2-yl)carbamate is sourced from PubChem (CID 75586810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).