tert-butyl N-[(2R,3R)-4-chloro-3-hydroxy-1-thiophen-2-ylbutan-2-yl]carbamate

C13H20ClNO3S — CID 70308526

IUPACtert-butyl N-[(2R,3R)-4-chloro-3-hydroxy-1-thiophen-2-ylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1cccs1)[C@@H](O)CCl
InChIInChI=1S/C13H20ClNO3S/c1-13(2,3)18-12(17)15-10(11(16)8-14)7-9-5-4-6-19-9/h4-6,10-11,16H,7-8H2,1-3H3,(H,15,17)/t10-,11+/m1/s1
InChIKeyQSUVVMZEWFNXCC-MNOVXSKESA-N
MW305.83 g/mol
LogP2.78
Rot. Bonds5

About tert-butyl N-[(2R,3R)-4-chloro-3-hydroxy-1-thiophen-2-ylbutan-2-yl]carbamate

tert-butyl N-[(2R,3R)-4-chloro-3-hydroxy-1-thiophen-2-ylbutan-2-yl]carbamate (PubChem CID 70308526) has the molecular formula C13H20ClNO3S and a molecular weight of 305.83 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R)-4-chloro-3-hydroxy-1-thiophen-2-ylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3R)-4-chloro-3-hydroxy-1-thiophen-2-ylbutan-2-yl]carbamate
PubChem CID70308526
Molecular FormulaC13H20ClNO3S
Molecular Weight305.83 g/mol
Exact Mass305.09
IUPAC Nametert-butyl N-[(2R,3R)-4-chloro-3-hydroxy-1-thiophen-2-ylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1cccs1)[C@@H](O)CCl
InChIInChI=1S/C13H20ClNO3S/c1-13(2,3)18-12(17)15-10(11(16)8-14)7-9-5-4-6-19-9/h4-6,10-11,16H,7-8H2,1-3H3,(H,15,17)/t10-,11+/m1/s1
InChIKeyQSUVVMZEWFNXCC-MNOVXSKESA-N
XLogP2.78
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(1-chloro-2-thiophen-2-ylethyl)carbamate
CID 70494675
chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate
CID 165439016
tert-butyl N-[(2S)-4-chloro-3-hydroxy-1-pyridin-4-ylbutan-2-yl]carbamate
CID 10590385
tert-butyl N-[(2R,3S)-1,4-dichloro-3-hydroxybutan-2-yl]carbamate
CID 11368909
tert-butyl N-[(2S)-1-(methylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate
CID 138483385
tert-butyl N-(1,3-dihydroxy-1-thiophen-2-ylpropan-2-yl)carbamate
CID 75586810
tert-butyl N-(1-chloro-2-hydroxy-5-methylhexan-3-yl)carbamate
CID 14180814
methyl N-[(2S,3R)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 54537768
tert-butyl N-[(2S,3S)-4-chloro-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate
CID 102353213
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
tert-butyl N-(3-hydroxy-1-phenyl-4-trimethylsilylbutan-2-yl)carbamate
CID 19365126
tert-butyl N-(1-thiophen-2-ylethyl)carbamate
CID 63788673

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3R)-4-chloro-3-hydroxy-1-thiophen-2-ylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3R)-4-chloro-3-hydroxy-1-thiophen-2-ylbutan-2-yl]carbamate (CID 70308526) is tert-butyl N-[(2R,3R)-4-chloro-3-hydroxy-1-thiophen-2-ylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3R)-4-chloro-3-hydroxy-1-thiophen-2-ylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3R)-4-chloro-3-hydroxy-1-thiophen-2-ylbutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](Cc1cccs1)[C@@H](O)CCl.
What is the InChIKey of tert-butyl N-[(2R,3R)-4-chloro-3-hydroxy-1-thiophen-2-ylbutan-2-yl]carbamate?
The InChIKey is QSUVVMZEWFNXCC-MNOVXSKESA-N. The full InChI is InChI=1S/C13H20ClNO3S/c1-13(2,3)18-12(17)15-10(11(16)8-14)7-9-5-4-6-19-9/h4-6,10-11,16H,7-8H2,1-3H3,(H,15,17)/t10-,11+/m1/s1.
What are the key properties of tert-butyl N-[(2R,3R)-4-chloro-3-hydroxy-1-thiophen-2-ylbutan-2-yl]carbamate?
tert-butyl N-[(2R,3R)-4-chloro-3-hydroxy-1-thiophen-2-ylbutan-2-yl]carbamate has a molecular weight of 305.83 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3R)-4-chloro-3-hydroxy-1-thiophen-2-ylbutan-2-yl]carbamate is sourced from PubChem (CID 70308526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).