tert-butyl N-[(1S)-1-(4-cyanothiophen-2-yl)-2-hydroxyethyl]carbamate

C12H16N2O3S — CID 163225922

IUPACtert-butyl N-[(1S)-1-(4-cyanothiophen-2-yl)-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CO)c1cc(C#N)cs1
InChIInChI=1S/C12H16N2O3S/c1-12(2,3)17-11(16)14-9(6-15)10-4-8(5-13)7-18-10/h4,7,9,15H,6H2,1-3H3,(H,14,16)/t9-/m0/s1
InChIKeyHKNZJJDINWMSIL-VIFPVBQESA-N
MW268.34 g/mol
LogP2.18
Rot. Bonds3

About tert-butyl N-[(1S)-1-(4-cyanothiophen-2-yl)-2-hydroxyethyl]carbamate

tert-butyl N-[(1S)-1-(4-cyanothiophen-2-yl)-2-hydroxyethyl]carbamate (PubChem CID 163225922) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(4-cyanothiophen-2-yl)-2-hydroxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(4-cyanothiophen-2-yl)-2-hydroxyethyl]carbamate
PubChem CID163225922
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Nametert-butyl N-[(1S)-1-(4-cyanothiophen-2-yl)-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CO)c1cc(C#N)cs1
InChIInChI=1S/C12H16N2O3S/c1-12(2,3)17-11(16)14-9(6-15)10-4-8(5-13)7-18-10/h4,7,9,15H,6H2,1-3H3,(H,14,16)/t9-/m0/s1
InChIKeyHKNZJJDINWMSIL-VIFPVBQESA-N
XLogP2.18
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamate
CID 124648636
tert-butyl N-[1-(3-cyanophenyl)-2-hydroxyethyl]carbamate
CID 22134967
tert-butyl N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamate
CID 163225171
(3R)-3-(4-chlorothiophen-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 79427511
tert-butyl N-[(1R)-2-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamate
CID 125181056
tert-butyl N-[1-(3-cyanophenyl)-3-oxopropyl]carbamate
CID 91126844
tert-butyl N-[2-[(4-cyanothiophen-2-yl)methylamino]-4-methylpentyl]carbamate
CID 103724191
tert-butyl N-[(1R)-1-(4-cyanophenyl)-2-phenylethyl]carbamate
CID 102141553
tert-butyl N-[1-(1,5-dimethylpyrazol-3-yl)-2-hydroxyethyl]carbamate
CID 167715077
tert-butyl N-[(2R)-1-(4-cyano-2-methoxyphenyl)-3-hydroxypropan-2-yl]carbamate
CID 129196909
tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate
CID 59462304
tert-butyl N-[(1R)-2-hydroxy-1-(4-methylsulfanylphenyl)ethyl]carbamate
CID 142503477

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(4-cyanothiophen-2-yl)-2-hydroxyethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(4-cyanothiophen-2-yl)-2-hydroxyethyl]carbamate (CID 163225922) is tert-butyl N-[(1S)-1-(4-cyanothiophen-2-yl)-2-hydroxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(4-cyanothiophen-2-yl)-2-hydroxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(4-cyanothiophen-2-yl)-2-hydroxyethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](CO)c1cc(C#N)cs1.
What is the InChIKey of tert-butyl N-[(1S)-1-(4-cyanothiophen-2-yl)-2-hydroxyethyl]carbamate?
The InChIKey is HKNZJJDINWMSIL-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-12(2,3)17-11(16)14-9(6-15)10-4-8(5-13)7-18-10/h4,7,9,15H,6H2,1-3H3,(H,14,16)/t9-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(4-cyanothiophen-2-yl)-2-hydroxyethyl]carbamate?
tert-butyl N-[(1S)-1-(4-cyanothiophen-2-yl)-2-hydroxyethyl]carbamate has a molecular weight of 268.34 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(4-cyanothiophen-2-yl)-2-hydroxyethyl]carbamate is sourced from PubChem (CID 163225922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).