tert-butyl N-[4-(2,6-dimethoxyphenyl)-4-oxobutyl]carbamate

C17H25NO5 — CID 102544236

IUPACtert-butyl N-[4-(2,6-dimethoxyphenyl)-4-oxobutyl]carbamate
SMILESCOc1cccc(OC)c1C(=O)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO5/c1-17(2,3)23-16(20)18-11-7-8-12(19)15-13(21-4)9-6-10-14(15)22-5/h6,9-10H,7-8,11H2,1-5H3,(H,18,20)
InChIKeyJFBOSHQKKNSJAB-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.19
Rot. Bonds7

About tert-butyl N-[4-(2,6-dimethoxyphenyl)-4-oxobutyl]carbamate

tert-butyl N-[4-(2,6-dimethoxyphenyl)-4-oxobutyl]carbamate (PubChem CID 102544236) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is tert-butyl N-[4-(2,6-dimethoxyphenyl)-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2,6-dimethoxyphenyl)-4-oxobutyl]carbamate
PubChem CID102544236
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Nametert-butyl N-[4-(2,6-dimethoxyphenyl)-4-oxobutyl]carbamate
SMILESCOc1cccc(OC)c1C(=O)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO5/c1-17(2,3)23-16(20)18-11-7-8-12(19)15-13(21-4)9-6-10-14(15)22-5/h6,9-10H,7-8,11H2,1-5H3,(H,18,20)
InChIKeyJFBOSHQKKNSJAB-UHFFFAOYSA-N
XLogP3.19
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-2-(2,6-dimethoxyphenyl)-2-hydroxyethyl]carbamate
CID 99909250
tert-butyl N-[3-[(3-methoxy-2-pyridinyl)amino]propyl]carbamate
CID 114518163
1-(2,6-dimethoxyphenyl)-4,4-dimethylpentan-1-one
CID 114970067
tert-butyl N-[(2R)-2-amino-2-(2,6-dimethoxyphenyl)ethyl]carbamate
CID 99909254
tert-butyl N-[4-[4-(chloromethyl)phenyl]-4-oxobutyl]carbamate
CID 159100091
(5-fluoro-2-methoxyphenyl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8948709
2-methoxy-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170491050
tert-butyl N-[(2-methoxyphenyl)methyl]carbamate;hydrochloride
CID 174676513
1-(2,6-dimethoxyphenyl)decan-1-one
CID 114966448
tert-butyl N-[3-[1-(2-methoxyphenyl)propan-2-ylamino]propyl]carbamate
CID 103781077
methyl 4-iodobenzoate;methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]benzoate
CID 158487342
tert-butyl N-[3-[2-(2-methoxyphenoxy)ethylamino]-3-oxopropyl]carbamate
CID 38455025

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2,6-dimethoxyphenyl)-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2,6-dimethoxyphenyl)-4-oxobutyl]carbamate (CID 102544236) is tert-butyl N-[4-(2,6-dimethoxyphenyl)-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2,6-dimethoxyphenyl)-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2,6-dimethoxyphenyl)-4-oxobutyl]carbamate is COc1cccc(OC)c1C(=O)CCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-(2,6-dimethoxyphenyl)-4-oxobutyl]carbamate?
The InChIKey is JFBOSHQKKNSJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5/c1-17(2,3)23-16(20)18-11-7-8-12(19)15-13(21-4)9-6-10-14(15)22-5/h6,9-10H,7-8,11H2,1-5H3,(H,18,20).
What are the key properties of tert-butyl N-[4-(2,6-dimethoxyphenyl)-4-oxobutyl]carbamate?
tert-butyl N-[4-(2,6-dimethoxyphenyl)-4-oxobutyl]carbamate has a molecular weight of 323.39 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2,6-dimethoxyphenyl)-4-oxobutyl]carbamate is sourced from PubChem (CID 102544236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).