2-chloro-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyridine-3-carboxylic acid

C17H17ClN2O4 — CID 53224663

IUPAC2-chloro-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cnc(Cl)c(C(=O)O)c2)cc1
InChIInChI=1S/C17H17ClN2O4/c1-17(2,3)24-16(23)20-12-6-4-10(5-7-12)11-8-13(15(21)22)14(18)19-9-11/h4-9H,1-3H3,(H,20,23)(H,21,22)
InChIKeyHRGSYGDWDFXZKH-UHFFFAOYSA-N
MW348.79 g/mol
LogP4.45
Rot. Bonds3

About 2-chloro-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyridine-3-carboxylic acid

2-chloro-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyridine-3-carboxylic acid (PubChem CID 53224663) has the molecular formula C17H17ClN2O4 and a molecular weight of 348.79 g/mol. Its IUPAC name is 2-chloro-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-chloro-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyridine-3-carboxylic acid
PubChem CID53224663
Molecular FormulaC17H17ClN2O4
Molecular Weight348.79 g/mol
Exact Mass348.09
IUPAC Name2-chloro-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cnc(Cl)c(C(=O)O)c2)cc1
InChIInChI=1S/C17H17ClN2O4/c1-17(2,3)24-16(23)20-12-6-4-10(5-7-12)11-8-13(15(21)22)14(18)19-9-11/h4-9H,1-3H3,(H,20,23)(H,21,22)
InChIKeyHRGSYGDWDFXZKH-UHFFFAOYSA-N
XLogP4.45
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyridine-2-carboxylic acid
CID 53224655
2-chloro-5-(4-hydroxyphenyl)pyridine-3-carboxylic acid
CID 53222587
tert-butyl N-[4-(4-hydroxyphenyl)phenyl]carbamate
CID 53218743
2-chloro-5-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxylic acid
CID 53224310
tert-butyl N-[4-(2-amino-4-pyridinyl)phenyl]carbamate
CID 140874182
2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 10377562
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylbenzoic acid
CID 118990603
tert-butyl N-[4-[(4-chlorophenyl)carbamoylamino]phenyl]carbamate
CID 138469738
tert-butyl N-[6-(4-chloroanilino)-3-pyridinyl]carbamate
CID 113018638
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid
CID 53218486
tert-butyl N-[4-(2-deuteriopyrimidin-4-yl)phenyl]carbamate
CID 175733927
2-chloro-5-[4-methoxy-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 53224514

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-chloro-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyridine-3-carboxylic acid (CID 53224663) is 2-chloro-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-chloro-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-chloro-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)Nc1ccc(-c2cnc(Cl)c(C(=O)O)c2)cc1.
What is the InChIKey of 2-chloro-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyridine-3-carboxylic acid?
The InChIKey is HRGSYGDWDFXZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O4/c1-17(2,3)24-16(23)20-12-6-4-10(5-7-12)11-8-13(15(21)22)14(18)19-9-11/h4-9H,1-3H3,(H,20,23)(H,21,22).
What are the key properties of 2-chloro-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyridine-3-carboxylic acid?
2-chloro-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyridine-3-carboxylic acid has a molecular weight of 348.79 g/mol, XLogP of 4.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 53224663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).