(4-tert-butylphenyl)methyl 5-aminopyridine-2-carboxylate

C17H20N2O2 — CID 81312491

IUPAC(4-tert-butylphenyl)methyl 5-aminopyridine-2-carboxylate
SMILESCC(C)(C)c1ccc(COC(=O)c2ccc(N)cn2)cc1
InChIInChI=1S/C17H20N2O2/c1-17(2,3)13-6-4-12(5-7-13)11-21-16(20)15-9-8-14(18)10-19-15/h4-10H,11,18H2,1-3H3
InChIKeyOXKILOGXVPMOHX-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.32
Rot. Bonds3

About (4-tert-butylphenyl)methyl 5-aminopyridine-2-carboxylate

(4-tert-butylphenyl)methyl 5-aminopyridine-2-carboxylate (PubChem CID 81312491) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is (4-tert-butylphenyl)methyl 5-aminopyridine-2-carboxylate.

Molecular Properties

Compound Name(4-tert-butylphenyl)methyl 5-aminopyridine-2-carboxylate
PubChem CID81312491
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name(4-tert-butylphenyl)methyl 5-aminopyridine-2-carboxylate
SMILESCC(C)(C)c1ccc(COC(=O)c2ccc(N)cn2)cc1
InChIInChI=1S/C17H20N2O2/c1-17(2,3)13-6-4-12(5-7-13)11-21-16(20)15-9-8-14(18)10-19-15/h4-10H,11,18H2,1-3H3
InChIKeyOXKILOGXVPMOHX-UHFFFAOYSA-N
XLogP3.32
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3,5-difluorophenyl)methyl 5-aminopyridine-2-carboxylate
CID 105407614
2,3-dihydro-1H-inden-5-ylmethyl 5-aminopyridine-2-carboxylate
CID 81315987
(1-ethylpyrazol-4-yl)methyl 5-aminopyridine-2-carboxylate
CID 81315729
(3-bromo-4-fluorophenyl)methyl 5-aminopyridine-2-carboxylate
CID 81316508
[4-[(5-methylpyrazine-2-carbonyl)oxymethyl]phenyl]methyl 5-methylpyrazine-2-carboxylate
CID 2458017
(3-bromo-5-fluorophenyl)methyl 5-aminopyridine-2-carboxylate
CID 81317390
butyl 5-aminopyridine-2-carboxylate
CID 81315833
(2-methoxyphenyl)methyl 5-aminopyridine-2-carboxylate
CID 81317382
2-methylsulfonylethyl 5-aminopyridine-2-carboxylate
CID 81316375
(4-tert-butylphenyl)methyl 4-methylbenzoate
CID 926039
(4-tert-butylphenyl)methyl 3,5-dihydroxybenzoate
CID 137442324
(4-tert-butylphenyl)methyl 4-carbamoylbenzoate
CID 30799344

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)methyl 5-aminopyridine-2-carboxylate?
The IUPAC name of (4-tert-butylphenyl)methyl 5-aminopyridine-2-carboxylate (CID 81312491) is (4-tert-butylphenyl)methyl 5-aminopyridine-2-carboxylate.
What is the SMILES notation for (4-tert-butylphenyl)methyl 5-aminopyridine-2-carboxylate?
The canonical SMILES for (4-tert-butylphenyl)methyl 5-aminopyridine-2-carboxylate is CC(C)(C)c1ccc(COC(=O)c2ccc(N)cn2)cc1.
What is the InChIKey of (4-tert-butylphenyl)methyl 5-aminopyridine-2-carboxylate?
The InChIKey is OXKILOGXVPMOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-17(2,3)13-6-4-12(5-7-13)11-21-16(20)15-9-8-14(18)10-19-15/h4-10H,11,18H2,1-3H3.
What are the key properties of (4-tert-butylphenyl)methyl 5-aminopyridine-2-carboxylate?
(4-tert-butylphenyl)methyl 5-aminopyridine-2-carboxylate has a molecular weight of 284.36 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)methyl 5-aminopyridine-2-carboxylate is sourced from PubChem (CID 81312491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).