4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]benzoic acid

C18H20N2O4 — CID 18617692

IUPAC4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCc1cc(-c2ccc(C(=O)O)cc2)ccn1
InChIInChI=1S/C18H20N2O4/c1-18(2,3)24-17(23)20-11-15-10-14(8-9-19-15)12-4-6-13(7-5-12)16(21)22/h4-10H,11H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyPRDAEBORRKUBLV-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.47
Rot. Bonds4

About 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]benzoic acid

4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]benzoic acid (PubChem CID 18617692) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]benzoic acid
PubChem CID18617692
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCc1cc(-c2ccc(C(=O)O)cc2)ccn1
InChIInChI=1S/C18H20N2O4/c1-18(2,3)24-17(23)20-11-15-10-14(8-9-19-15)12-4-6-13(7-5-12)16(21)22/h4-10H,11H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyPRDAEBORRKUBLV-UHFFFAOYSA-N
XLogP3.47
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]benzoic acid 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 N-[[4-(phenoxymethyl)-2-pyridinyl]methyl]carbamate
CID 156818686
4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid
CID 160827228
4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-2-yl]benzoic acid
CID 83526215
tert-butyl N-(pyrazin-2-ylmethyl)carbamate
CID 66970536
tert-butyl N-[N'-[[4-(4-tert-butylphenyl)-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 71513150
tert-butyl N-[[4-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methyl]carbamate
CID 138043528
tert-butyl N-[[4-(3-imidazo[1,2-a]pyrazin-3-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]methyl]carbamate
CID 146088919
tert-butyl N-[(2-methylsulfanylpyrimidin-4-yl)methyl]carbamate
CID 91759510
tert-butyl N-[(7-phenylimidazo[1,2-a]pyridin-2-yl)methyl]carbamate
CID 175306900
3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 22027774
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid
CID 53218486
tert-butyl N-[[6-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]carbamate
CID 134192426

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]benzoic acid?
The IUPAC name of 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]benzoic acid (CID 18617692) is 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]benzoic acid?
The canonical SMILES for 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]benzoic acid is CC(C)(C)OC(=O)NCc1cc(-c2ccc(C(=O)O)cc2)ccn1.
What is the InChIKey of 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]benzoic acid?
The InChIKey is PRDAEBORRKUBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-18(2,3)24-17(23)20-11-15-10-14(8-9-19-15)12-4-6-13(7-5-12)16(21)22/h4-10H,11H2,1-3H3,(H,20,23)(H,21,22).
What are the key properties of 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]benzoic acid?
4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]benzoic acid has a molecular weight of 328.37 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]benzoic acid is sourced from PubChem (CID 18617692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).