tert-butyl N-[(2R)-1-(4-cyano-2-methoxyphenyl)-3-hydroxypropan-2-yl]carbamate

C16H22N2O4 — CID 129196909

IUPACtert-butyl N-[(2R)-1-(4-cyano-2-methoxyphenyl)-3-hydroxypropan-2-yl]carbamate
SMILESCOc1cc(C#N)ccc1C[C@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H22N2O4/c1-16(2,3)22-15(20)18-13(10-19)8-12-6-5-11(9-17)7-14(12)21-4/h5-7,13,19H,8,10H2,1-4H3,(H,18,20)/t13-/m1/s1
InChIKeyIOFWNDIURYESRO-CYBMUJFWSA-N
MW306.36 g/mol
LogP1.99
Rot. Bonds5

About tert-butyl N-[(2R)-1-(4-cyano-2-methoxyphenyl)-3-hydroxypropan-2-yl]carbamate

tert-butyl N-[(2R)-1-(4-cyano-2-methoxyphenyl)-3-hydroxypropan-2-yl]carbamate (PubChem CID 129196909) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-(4-cyano-2-methoxyphenyl)-3-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-(4-cyano-2-methoxyphenyl)-3-hydroxypropan-2-yl]carbamate
PubChem CID129196909
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Nametert-butyl N-[(2R)-1-(4-cyano-2-methoxyphenyl)-3-hydroxypropan-2-yl]carbamate
SMILESCOc1cc(C#N)ccc1C[C@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H22N2O4/c1-16(2,3)22-15(20)18-13(10-19)8-12-6-5-11(9-17)7-14(12)21-4/h5-7,13,19H,8,10H2,1-4H3,(H,18,20)/t13-/m1/s1
InChIKeyIOFWNDIURYESRO-CYBMUJFWSA-N
XLogP1.99
TPSA91.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
methyl 3-(2-amino-4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139301173
tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamate
CID 124648636
tert-butyl N-[(2S)-1-(2-amino-6-methoxyphenyl)-3-hydroxypropan-2-yl]carbamate
CID 15529439
tert-butyl N-[1-(4-cyano-2,5-dimethoxyphenyl)propan-2-yl]carbamate
CID 165123500
methyl 3-(4-cyano-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 77352925
tert-butyl N-[1-(3-cyanophenyl)-2-hydroxyethyl]carbamate
CID 22134967
tert-butyl (2S)-3-(5-cyano-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 151445249
tert-butyl N-[4-(4-cyanophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate
CID 104855131
tert-butyl N-[[4-cyano-2-(trifluoromethoxy)phenyl]methyl]carbamate
CID 68755510
tert-butyl N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamate
CID 20744818
tert-butyl N-[1-hydroxy-3-(2-tetradecoxyphenyl)propan-2-yl]carbamate
CID 21193346

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-(4-cyano-2-methoxyphenyl)-3-hydroxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-(4-cyano-2-methoxyphenyl)-3-hydroxypropan-2-yl]carbamate (CID 129196909) is tert-butyl N-[(2R)-1-(4-cyano-2-methoxyphenyl)-3-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-(4-cyano-2-methoxyphenyl)-3-hydroxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-(4-cyano-2-methoxyphenyl)-3-hydroxypropan-2-yl]carbamate is COc1cc(C#N)ccc1C[C@H](CO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-1-(4-cyano-2-methoxyphenyl)-3-hydroxypropan-2-yl]carbamate?
The InChIKey is IOFWNDIURYESRO-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-16(2,3)22-15(20)18-13(10-19)8-12-6-5-11(9-17)7-14(12)21-4/h5-7,13,19H,8,10H2,1-4H3,(H,18,20)/t13-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-(4-cyano-2-methoxyphenyl)-3-hydroxypropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-(4-cyano-2-methoxyphenyl)-3-hydroxypropan-2-yl]carbamate has a molecular weight of 306.36 g/mol, XLogP of 1.99, 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-(4-cyano-2-methoxyphenyl)-3-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 129196909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).