2-chloro-5-ethyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]pyridine-3-carboxylic acid

C18H25ClN2O4 — CID 87761077

IUPAC2-chloro-5-ethyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]pyridine-3-carboxylic acid
SMILESCCc1cc(C(=O)O)c(Cl)nc1N1CCC(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H25ClN2O4/c1-5-11-10-13(16(22)23)14(19)20-15(11)21-8-6-12(7-9-21)17(24)25-18(2,3)4/h10,12H,5-9H2,1-4H3,(H,22,23)
InChIKeyGROMLLOJUZAFBN-UHFFFAOYSA-N
MW368.86 g/mol
LogP3.55
Rot. Bonds4

About 2-chloro-5-ethyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]pyridine-3-carboxylic acid

2-chloro-5-ethyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]pyridine-3-carboxylic acid (PubChem CID 87761077) has the molecular formula C18H25ClN2O4 and a molecular weight of 368.86 g/mol. Its IUPAC name is 2-chloro-5-ethyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-chloro-5-ethyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]pyridine-3-carboxylic acid
PubChem CID87761077
Molecular FormulaC18H25ClN2O4
Molecular Weight368.86 g/mol
Exact Mass368.15
IUPAC Name2-chloro-5-ethyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]pyridine-3-carboxylic acid
SMILESCCc1cc(C(=O)O)c(Cl)nc1N1CCC(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H25ClN2O4/c1-5-11-10-13(16(22)23)14(19)20-15(11)21-8-6-12(7-9-21)17(24)25-18(2,3)4/h10,12H,5-9H2,1-4H3,(H,22,23)
InChIKeyGROMLLOJUZAFBN-UHFFFAOYSA-N
XLogP3.55
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-chloro-5-ethyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

methyl 5-chloro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopiperidin-1-yl)methyl]pyridine-3-carboxylate
CID 69198543
tert-butyl 1-(4-hydroxyphenyl)piperidine-4-carboxylate
CID 69482474
tert-butyl 1-(6-carbamoylpyrimidin-4-yl)piperidine-4-carboxylate
CID 162376577
tert-butyl 1-pyridin-3-ylpiperidine-4-carboxylate
CID 21334263
tert-butyl 1-(5-bromopyrazin-2-yl)piperidine-4-carboxylate
CID 139550884
tert-butyl 1-(7-bromo-5-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-4-yl)piperidine-4-carboxylate
CID 177325352
tert-butyl 1-(2-chloroacetyl)piperidine-4-carboxylate
CID 90085069
6-chloro-5-ethyl-2-methoxypyridine-3-carboxylic acid
CID 89421780
tert-butyl cyclopropanecarboxylate
CID 157212632
tert-butyl 1-(6-cyanopyrimidin-4-yl)piperidine-4-carboxylate
CID 162376246
tert-butyl 1-(6-isocyanopyrimidin-4-yl)piperidine-4-carboxylate
CID 168838987
tert-butyl (3R)-1-(3-fluoro-2-pyridinyl)pyrrolidine-3-carboxylate
CID 129371703

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-ethyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-chloro-5-ethyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]pyridine-3-carboxylic acid (CID 87761077) is 2-chloro-5-ethyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-chloro-5-ethyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-chloro-5-ethyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]pyridine-3-carboxylic acid is CCc1cc(C(=O)O)c(Cl)nc1N1CCC(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 2-chloro-5-ethyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is GROMLLOJUZAFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O4/c1-5-11-10-13(16(22)23)14(19)20-15(11)21-8-6-12(7-9-21)17(24)25-18(2,3)4/h10,12H,5-9H2,1-4H3,(H,22,23).
What are the key properties of 2-chloro-5-ethyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]pyridine-3-carboxylic acid?
2-chloro-5-ethyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 368.86 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-ethyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 87761077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).