methyl 3-[(4-tert-butylbenzoyl)amino]-5-chloropyridine-2-carboxylate

C18H19ClN2O3 — CID 162644970

IUPACmethyl 3-[(4-tert-butylbenzoyl)amino]-5-chloropyridine-2-carboxylate
SMILESCOC(=O)c1ncc(Cl)cc1NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H19ClN2O3/c1-18(2,3)12-7-5-11(6-8-12)16(22)21-14-9-13(19)10-20-15(14)17(23)24-4/h5-10H,1-4H3,(H,21,22)
InChIKeyOOCRBEIXCQFAPS-UHFFFAOYSA-N
MW346.81 g/mol
LogP4.07
Rot. Bonds3

About methyl 3-[(4-tert-butylbenzoyl)amino]-5-chloropyridine-2-carboxylate

methyl 3-[(4-tert-butylbenzoyl)amino]-5-chloropyridine-2-carboxylate (PubChem CID 162644970) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is methyl 3-[(4-tert-butylbenzoyl)amino]-5-chloropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-tert-butylbenzoyl)amino]-5-chloropyridine-2-carboxylate
PubChem CID162644970
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Namemethyl 3-[(4-tert-butylbenzoyl)amino]-5-chloropyridine-2-carboxylate
SMILESCOC(=O)c1ncc(Cl)cc1NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H19ClN2O3/c1-18(2,3)12-7-5-11(6-8-12)16(22)21-14-9-13(19)10-20-15(14)17(23)24-4/h5-10H,1-4H3,(H,21,22)
InChIKeyOOCRBEIXCQFAPS-UHFFFAOYSA-N
XLogP4.07
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-tert-butylbenzoyl)amino]-5-chloropyridine-2-carboxylate?
The IUPAC name of methyl 3-[(4-tert-butylbenzoyl)amino]-5-chloropyridine-2-carboxylate (CID 162644970) is methyl 3-[(4-tert-butylbenzoyl)amino]-5-chloropyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-tert-butylbenzoyl)amino]-5-chloropyridine-2-carboxylate?
The canonical SMILES for methyl 3-[(4-tert-butylbenzoyl)amino]-5-chloropyridine-2-carboxylate is COC(=O)c1ncc(Cl)cc1NC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of methyl 3-[(4-tert-butylbenzoyl)amino]-5-chloropyridine-2-carboxylate?
The InChIKey is OOCRBEIXCQFAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-18(2,3)12-7-5-11(6-8-12)16(22)21-14-9-13(19)10-20-15(14)17(23)24-4/h5-10H,1-4H3,(H,21,22).
What are the key properties of methyl 3-[(4-tert-butylbenzoyl)amino]-5-chloropyridine-2-carboxylate?
methyl 3-[(4-tert-butylbenzoyl)amino]-5-chloropyridine-2-carboxylate has a molecular weight of 346.81 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-tert-butylbenzoyl)amino]-5-chloropyridine-2-carboxylate is sourced from PubChem (CID 162644970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).