tert-butyl N-[4-(4-cyanophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate

C17H22N2O4 — CID 104855131

IUPACtert-butyl N-[4-(4-cyanophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate
SMILESCOCC(CC(=O)c1ccc(C#N)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H22N2O4/c1-17(2,3)23-16(21)19-14(11-22-4)9-15(20)13-7-5-12(10-18)6-8-13/h5-8,14H,9,11H2,1-4H3,(H,19,21)
InChIKeyYQRABWSMLNSJSD-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.67
Rot. Bonds6

About tert-butyl N-[4-(4-cyanophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate

tert-butyl N-[4-(4-cyanophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate (PubChem CID 104855131) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is tert-butyl N-[4-(4-cyanophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4-cyanophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate
PubChem CID104855131
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Nametert-butyl N-[4-(4-cyanophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate
SMILESCOCC(CC(=O)c1ccc(C#N)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H22N2O4/c1-17(2,3)23-16(21)19-14(11-22-4)9-15(20)13-7-5-12(10-18)6-8-13/h5-8,14H,9,11H2,1-4H3,(H,19,21)
InChIKeyYQRABWSMLNSJSD-UHFFFAOYSA-N
XLogP2.67
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[4-(3-chloro-4-fluorophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate
CID 104855079
tert-butyl N-(5-methoxy-1-oxo-1-pyridin-4-ylpentan-3-yl)carbamate
CID 104856519
tert-butyl N-[4-(2-bromophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate
CID 104855081
tert-butyl N-[(2R)-1-hydroxy-4-(4-methylphenyl)-4-oxobutan-2-yl]carbamate
CID 71508348
tert-butyl N-[(2S)-1-methoxybutan-2-yl]carbamate
CID 46941495
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-[(1S)-1-(4-cyanophenyl)ethyl]carbamate
CID 59462304
N-(1-chloro-3-methoxypropan-2-yl)-4-cyanobenzamide
CID 106182364
tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamate
CID 124648636
tert-butyl N-[(2R)-1-methoxy-3-phenylpropan-2-yl]carbamate
CID 162715602
tert-butyl N-[(2R)-1-(4-cyano-2-methoxyphenyl)-3-hydroxypropan-2-yl]carbamate
CID 129196909
tert-butyl N-[1-(3-fluorophenyl)-5-methoxy-1-oxopentan-3-yl]carbamate
CID 104855146

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-cyanophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(4-cyanophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate (CID 104855131) is tert-butyl N-[4-(4-cyanophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(4-cyanophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(4-cyanophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate is COCC(CC(=O)c1ccc(C#N)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-(4-cyanophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate?
The InChIKey is YQRABWSMLNSJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-17(2,3)23-16(21)19-14(11-22-4)9-15(20)13-7-5-12(10-18)6-8-13/h5-8,14H,9,11H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl N-[4-(4-cyanophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate?
tert-butyl N-[4-(4-cyanophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate has a molecular weight of 318.37 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-cyanophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 104855131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).