(4-tert-butylphenyl)methyl 4-carbamoylbenzoate

C19H21NO3 — CID 30799344

IUPAC(4-tert-butylphenyl)methyl 4-carbamoylbenzoate
SMILESCC(C)(C)c1ccc(COC(=O)c2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C19H21NO3/c1-19(2,3)16-10-4-13(5-11-16)12-23-18(22)15-8-6-14(7-9-15)17(20)21/h4-11H,12H2,1-3H3,(H2,20,21)
InChIKeyLTPBOCQVCWIEBD-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.44
Rot. Bonds4

About (4-tert-butylphenyl)methyl 4-carbamoylbenzoate

(4-tert-butylphenyl)methyl 4-carbamoylbenzoate (PubChem CID 30799344) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is (4-tert-butylphenyl)methyl 4-carbamoylbenzoate.

Molecular Properties

Compound Name(4-tert-butylphenyl)methyl 4-carbamoylbenzoate
PubChem CID30799344
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name(4-tert-butylphenyl)methyl 4-carbamoylbenzoate
SMILESCC(C)(C)c1ccc(COC(=O)c2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C19H21NO3/c1-19(2,3)16-10-4-13(5-11-16)12-23-18(22)15-8-6-14(7-9-15)17(20)21/h4-11H,12H2,1-3H3,(H2,20,21)
InChIKeyLTPBOCQVCWIEBD-UHFFFAOYSA-N
XLogP3.44
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-tert-butylphenyl)methyl 4-methylbenzoate
CID 926039
[4-(trifluoromethyl)phenyl]methyl 4-tert-butylbenzoate
CID 2743784
prop-2-enyl 4-[(4-tert-butylbenzoyl)oxymethyl]benzoate
CID 21474565
(4-cyanophenyl)methyl 4-tert-butylbenzoate
CID 3961953
(4-tert-butylphenyl)methyl 4-nitrobenzoate
CID 976076
(4-tert-butylphenyl)methyl 3,5-dihydroxybenzoate
CID 137442324
1,3-benzodioxol-5-ylmethyl 4-tert-butylbenzoate
CID 7891886
[3-(diaminomethylideneamino)phenyl]methyl 4-tert-butylbenzoate
CID 139724618
4-[(4-tert-butylphenyl)methoxy]-3-methoxybenzamide
CID 82186131
(4-tert-butylphenyl)methyl 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98105230
(4-chlorophenyl)methyl 4-(trifluoromethyl)benzoate
CID 599354
[2-(dimethylamino)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate
CID 8815818

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)methyl 4-carbamoylbenzoate?
The IUPAC name of (4-tert-butylphenyl)methyl 4-carbamoylbenzoate (CID 30799344) is (4-tert-butylphenyl)methyl 4-carbamoylbenzoate.
What is the SMILES notation for (4-tert-butylphenyl)methyl 4-carbamoylbenzoate?
The canonical SMILES for (4-tert-butylphenyl)methyl 4-carbamoylbenzoate is CC(C)(C)c1ccc(COC(=O)c2ccc(C(N)=O)cc2)cc1.
What is the InChIKey of (4-tert-butylphenyl)methyl 4-carbamoylbenzoate?
The InChIKey is LTPBOCQVCWIEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-19(2,3)16-10-4-13(5-11-16)12-23-18(22)15-8-6-14(7-9-15)17(20)21/h4-11H,12H2,1-3H3,(H2,20,21).
What are the key properties of (4-tert-butylphenyl)methyl 4-carbamoylbenzoate?
(4-tert-butylphenyl)methyl 4-carbamoylbenzoate has a molecular weight of 311.38 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)methyl 4-carbamoylbenzoate is sourced from PubChem (CID 30799344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).