tert-butyl N-[[4-(2,3-dimethylbutanoyl)phenyl]methyl]carbamate

C18H27NO3 — CID 139474554

IUPACtert-butyl N-[[4-(2,3-dimethylbutanoyl)phenyl]methyl]carbamate
SMILESCC(C)C(C)C(=O)c1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H27NO3/c1-12(2)13(3)16(20)15-9-7-14(8-10-15)11-19-17(21)22-18(4,5)6/h7-10,12-13H,11H2,1-6H3,(H,19,21)
InChIKeyJITFSLMQYTWMCO-UHFFFAOYSA-N
MW305.42 g/mol
LogP4.19
Rot. Bonds5

About tert-butyl N-[[4-(2,3-dimethylbutanoyl)phenyl]methyl]carbamate

tert-butyl N-[[4-(2,3-dimethylbutanoyl)phenyl]methyl]carbamate (PubChem CID 139474554) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is tert-butyl N-[[4-(2,3-dimethylbutanoyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(2,3-dimethylbutanoyl)phenyl]methyl]carbamate
PubChem CID139474554
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Nametert-butyl N-[[4-(2,3-dimethylbutanoyl)phenyl]methyl]carbamate
SMILESCC(C)C(C)C(=O)c1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H27NO3/c1-12(2)13(3)16(20)15-9-7-14(8-10-15)11-19-17(21)22-18(4,5)6/h7-10,12-13H,11H2,1-6H3,(H,19,21)
InChIKeyJITFSLMQYTWMCO-UHFFFAOYSA-N
XLogP4.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 20739774
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CID 107244230
tert-butyl N-[[4-[(3-methylbutylamino)methyl]phenyl]methyl]carbamate
CID 107244304
tert-butyl N-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]methyl]carbamate
CID 58495494
tert-butyl N-[[4-[(hexan-2-ylamino)methyl]phenyl]methyl]carbamate
CID 107244289
tert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate
CID 58930614
tert-butyl N-[[4-(2,2-dicyano-1-hydroxyethenyl)phenyl]methyl]carbamate
CID 162755942
methyl 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoate
CID 26688501
tert-butyl N-[[4-[(4-iodophenyl)carbamoyl]phenyl]methyl]carbamate
CID 46525552
tert-butyl N-[[4-(aminosulfanylamino)phenyl]methyl]carbamate
CID 142539793
tert-butyl N-[[4-[2-(4-chlorophenyl)acetyl]phenyl]methyl]carbamate
CID 53407073
tert-butyl N-[[4-[(trifluoromethylamino)carbamoyl]phenyl]methyl]carbamate
CID 146685470

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(2,3-dimethylbutanoyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(2,3-dimethylbutanoyl)phenyl]methyl]carbamate (CID 139474554) is tert-butyl N-[[4-(2,3-dimethylbutanoyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(2,3-dimethylbutanoyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(2,3-dimethylbutanoyl)phenyl]methyl]carbamate is CC(C)C(C)C(=O)c1ccc(CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[[4-(2,3-dimethylbutanoyl)phenyl]methyl]carbamate?
The InChIKey is JITFSLMQYTWMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-12(2)13(3)16(20)15-9-7-14(8-10-15)11-19-17(21)22-18(4,5)6/h7-10,12-13H,11H2,1-6H3,(H,19,21).
What are the key properties of tert-butyl N-[[4-(2,3-dimethylbutanoyl)phenyl]methyl]carbamate?
tert-butyl N-[[4-(2,3-dimethylbutanoyl)phenyl]methyl]carbamate has a molecular weight of 305.42 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(2,3-dimethylbutanoyl)phenyl]methyl]carbamate is sourced from PubChem (CID 139474554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).