[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl] benzoate

C17H18N2O4 — CID 174480721

IUPAC[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl] benzoate
SMILESCC(C)(C)OC(=O)Nc1cc(OC(=O)c2ccccc2)ccn1
InChIInChI=1S/C17H18N2O4/c1-17(2,3)23-16(21)19-14-11-13(9-10-18-14)22-15(20)12-7-5-4-6-8-12/h4-11H,1-3H3,(H,18,19,21)
InChIKeyBBPQNETVKONUBV-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.65
Rot. Bonds3

About [2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl] benzoate

[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl] benzoate (PubChem CID 174480721) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl] benzoate.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl] benzoate
PubChem CID174480721
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl] benzoate
SMILESCC(C)(C)OC(=O)Nc1cc(OC(=O)c2ccccc2)ccn1
InChIInChI=1S/C17H18N2O4/c1-17(2,3)23-16(21)19-14-11-13(9-10-18-14)22-15(20)12-7-5-4-6-8-12/h4-11H,1-3H3,(H,18,19,21)
InChIKeyBBPQNETVKONUBV-UHFFFAOYSA-N
XLogP3.65
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl [2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl] carbonate
CID 118989818
tert-butyl N-(4-acetyl-2-pyridinyl)carbamate;tert-butyl N-(4-methoxy-2-pyridinyl)carbamate
CID 158085434
tert-butyl N-[4-(1-bromo-2-oxo-2-phenylethyl)-2-pyridinyl]carbamate;hydrobromide
CID 11712544
tert-butyl N-[4-(2-bromophenyl)-2-pyridinyl]carbamate
CID 173234410
tert-butyl N-[4-(4-nitrophenoxy)-2-pyridinyl]carbamate;ethane
CID 123844996
tert-butyl N-[4-(1-aminoethyl)-2-pyridinyl]carbamate
CID 172639114
(2E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-2-phenylmethoxyiminoacetic acid
CID 135386874
tert-butyl N-[4-(3-fluorophenyl)-2-pyridinyl]carbamate
CID 173186178
bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] benzene-1,4-dicarboxylate
CID 168866198
tert-butyl N-[4-[(2-methyl-6-nitro-3-pyridinyl)oxy]-2-pyridinyl]carbamate
CID 131735225
tert-butyl N-[4-(2-hydroxyethyl)-2-pyridinyl]carbamate;ethane
CID 142453798
tert-butyl N-[4-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-2-pyridinyl]carbamate
CID 71000664

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl] benzoate?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl] benzoate (CID 174480721) is [2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl] benzoate.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl] benzoate?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl] benzoate is CC(C)(C)OC(=O)Nc1cc(OC(=O)c2ccccc2)ccn1.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl] benzoate?
The InChIKey is BBPQNETVKONUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-17(2,3)23-16(21)19-14-11-13(9-10-18-14)22-15(20)12-7-5-4-6-8-12/h4-11H,1-3H3,(H,18,19,21).
What are the key properties of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl] benzoate?
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl] benzoate has a molecular weight of 314.34 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl] benzoate is sourced from PubChem (CID 174480721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).