tert-butyl N-[1-(4-cyano-2,5-dimethoxyphenyl)propan-2-yl]carbamate

C17H24N2O4 — CID 165123500

IUPACtert-butyl N-[1-(4-cyano-2,5-dimethoxyphenyl)propan-2-yl]carbamate
SMILESCOc1cc(CC(C)NC(=O)OC(C)(C)C)c(OC)cc1C#N
InChIInChI=1S/C17H24N2O4/c1-11(19-16(20)23-17(2,3)4)7-12-8-15(22-6)13(10-18)9-14(12)21-5/h8-9,11H,7H2,1-6H3,(H,19,20)
InChIKeyCGOHAIAHCHVODJ-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.03
Rot. Bonds5

About tert-butyl N-[1-(4-cyano-2,5-dimethoxyphenyl)propan-2-yl]carbamate

tert-butyl N-[1-(4-cyano-2,5-dimethoxyphenyl)propan-2-yl]carbamate (PubChem CID 165123500) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is tert-butyl N-[1-(4-cyano-2,5-dimethoxyphenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-cyano-2,5-dimethoxyphenyl)propan-2-yl]carbamate
PubChem CID165123500
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Nametert-butyl N-[1-(4-cyano-2,5-dimethoxyphenyl)propan-2-yl]carbamate
SMILESCOc1cc(CC(C)NC(=O)OC(C)(C)C)c(OC)cc1C#N
InChIInChI=1S/C17H24N2O4/c1-11(19-16(20)23-17(2,3)4)7-12-8-15(22-6)13(10-18)9-14(12)21-5/h8-9,11H,7H2,1-6H3,(H,19,20)
InChIKeyCGOHAIAHCHVODJ-UHFFFAOYSA-N
XLogP3.03
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2R)-1-(4-cyano-2-methoxyphenyl)-3-hydroxypropan-2-yl]carbamate
CID 129196909
7-(2-aminopropyl)-5-fluoro-1-benzofuran-3-carbonitrile;tert-butyl N-[1-(3-cyano-5-fluoro-1-benzofuran-7-yl)propan-2-yl]carbamate;hydrochloride
CID 70191002
tert-butyl N-[(2R)-1-[[(2S)-1-(2-methoxyphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 94811556
tert-butyl N-(4-cyano-2-iodo-5-methoxyphenyl)carbamate
CID 11036117
methyl 3-(4-fluoro-2,5-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156599431
tert-butyl N-[2-(2-cyano-6-methoxyanilino)propyl]carbamate
CID 107466574
tert-butyl N-[(2S)-1-(5-methoxy-1H-indol-3-yl)propan-2-yl]carbamate
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methyl 3-(3,4-dicyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10980389
3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-6-carboxylic acid
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tert-butyl N-[1-(2-iodo-4-nitrophenyl)propan-2-yl]carbamate
CID 151813326
tert-butyl N-[1-(2-chlorophenyl)propan-2-yl]carbamate
CID 63789387
methyl (2R)-3-(3-amino-4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 129196913

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-cyano-2,5-dimethoxyphenyl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-cyano-2,5-dimethoxyphenyl)propan-2-yl]carbamate (CID 165123500) is tert-butyl N-[1-(4-cyano-2,5-dimethoxyphenyl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-cyano-2,5-dimethoxyphenyl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-cyano-2,5-dimethoxyphenyl)propan-2-yl]carbamate is COc1cc(CC(C)NC(=O)OC(C)(C)C)c(OC)cc1C#N.
What is the InChIKey of tert-butyl N-[1-(4-cyano-2,5-dimethoxyphenyl)propan-2-yl]carbamate?
The InChIKey is CGOHAIAHCHVODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-11(19-16(20)23-17(2,3)4)7-12-8-15(22-6)13(10-18)9-14(12)21-5/h8-9,11H,7H2,1-6H3,(H,19,20).
What are the key properties of tert-butyl N-[1-(4-cyano-2,5-dimethoxyphenyl)propan-2-yl]carbamate?
tert-butyl N-[1-(4-cyano-2,5-dimethoxyphenyl)propan-2-yl]carbamate has a molecular weight of 320.39 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-cyano-2,5-dimethoxyphenyl)propan-2-yl]carbamate is sourced from PubChem (CID 165123500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).