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

C14H18N2O3 — CID 124648636

IUPACtert-butyl N-[(1S)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO)c1ccc(C#N)cc1
InChIInChI=1S/C14H18N2O3/c1-14(2,3)19-13(18)16-12(9-17)11-6-4-10(8-15)5-7-11/h4-7,12,17H,9H2,1-3H3,(H,16,18)/t12-/m1/s1
InChIKeyVIZUUEVQJSKTFW-GFCCVEGCSA-N
MW262.31 g/mol
LogP2.12
Rot. Bonds3

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

tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamate (PubChem CID 124648636) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamate
PubChem CID124648636
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Nametert-butyl N-[(1S)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO)c1ccc(C#N)cc1
InChIInChI=1S/C14H18N2O3/c1-14(2,3)19-13(18)16-12(9-17)11-6-4-10(8-15)5-7-11/h4-7,12,17H,9H2,1-3H3,(H,16,18)/t12-/m1/s1
InChIKeyVIZUUEVQJSKTFW-GFCCVEGCSA-N
XLogP2.12
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-(3-cyanophenyl)-2-hydroxyethyl]carbamate
CID 22134967
tert-butyl N-[(1R)-1-(4-cyanophenyl)-2-phenylethyl]carbamate
CID 102141553
tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate
CID 59462304
tert-butyl N-[(1R)-2-hydroxy-1-(4-methylsulfanylphenyl)ethyl]carbamate
CID 142503477
tert-butyl N-[(1R)-1-[4-(fluoromethoxy)phenyl]-2-hydroxyethyl]carbamate
CID 135263500
tert-butyl N-[(1S)-1-(4-cyanothiophen-2-yl)-2-hydroxyethyl]carbamate
CID 163225922
tert-butyl N-[1-(4-cyanophenyl)-2-(1H-indol-3-yl)ethyl]carbamate
CID 146168165
tert-butyl N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]carbamate
CID 125041772
tert-butyl N-[(1S)-2-hydroxy-1-phenylethyl]carbamate;tert-butyl N-[(1R)-1-phenylpropyl]carbamate;dichloromethane
CID 123744820
tert-butyl N-[(2S)-1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-(4-cyanophenyl)-3-hydroxypropan-2-yl]carbamate
CID 161149960
tert-butyl N-[(R)-benzenesulfonyl-(4-cyanophenyl)methyl]carbamate
CID 124581087
tert-butyl N-[1-[4-(cyclopropylmethylsulfonyl)phenyl]-2-hydroxyethyl]carbamate
CID 175606416

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamate (CID 124648636) is tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamate is CC(C)(C)OC(=O)N[C@H](CO)c1ccc(C#N)cc1.
What is the InChIKey of tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamate?
The InChIKey is VIZUUEVQJSKTFW-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-14(2,3)19-13(18)16-12(9-17)11-6-4-10(8-15)5-7-11/h4-7,12,17H,9H2,1-3H3,(H,16,18)/t12-/m1/s1.
What are the key properties of tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamate?
tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamate has a molecular weight of 262.31 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamate is sourced from PubChem (CID 124648636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).