tert-butyl 4-[[6-chloro-3-[(2-oxopyrrolidin-3-yl)methyl]-2-pyridinyl]oxy]piperidine-1-carboxylate

C20H28ClN3O4 — CID 177188676

IUPACtert-butyl 4-[[6-chloro-3-[(2-oxopyrrolidin-3-yl)methyl]-2-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2nc(Cl)ccc2CC2CCNC2=O)CC1
InChIInChI=1S/C20H28ClN3O4/c1-20(2,3)28-19(26)24-10-7-15(8-11-24)27-18-14(4-5-16(21)23-18)12-13-6-9-22-17(13)25/h4-5,13,15H,6-12H2,1-3H3,(H,22,25)
InChIKeyOSONTZLGOVVSSF-UHFFFAOYSA-N
MW409.91 g/mol
LogP3.19
Rot. Bonds4

About tert-butyl 4-[[6-chloro-3-[(2-oxopyrrolidin-3-yl)methyl]-2-pyridinyl]oxy]piperidine-1-carboxylate

tert-butyl 4-[[6-chloro-3-[(2-oxopyrrolidin-3-yl)methyl]-2-pyridinyl]oxy]piperidine-1-carboxylate (PubChem CID 177188676) has the molecular formula C20H28ClN3O4 and a molecular weight of 409.91 g/mol. Its IUPAC name is tert-butyl 4-[[6-chloro-3-[(2-oxopyrrolidin-3-yl)methyl]-2-pyridinyl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-chloro-3-[(2-oxopyrrolidin-3-yl)methyl]-2-pyridinyl]oxy]piperidine-1-carboxylate
PubChem CID177188676
Molecular FormulaC20H28ClN3O4
Molecular Weight409.91 g/mol
Exact Mass409.18
IUPAC Nametert-butyl 4-[[6-chloro-3-[(2-oxopyrrolidin-3-yl)methyl]-2-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2nc(Cl)ccc2CC2CCNC2=O)CC1
InChIInChI=1S/C20H28ClN3O4/c1-20(2,3)28-19(26)24-10-7-15(8-11-24)27-18-14(4-5-16(21)23-18)12-13-6-9-22-17(13)25/h4-5,13,15H,6-12H2,1-3H3,(H,22,25)
InChIKeyOSONTZLGOVVSSF-UHFFFAOYSA-N
XLogP3.19
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.91
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[6-chloro-3-[(2-oxopyrrolidin-3-yl)methyl]-2-pyridinyl]oxy]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(2,6-dichloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 139300514
tert-butyl 4-(5-chloro-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate
CID 87278624
3-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxypyridine-4-carboxylic acid
CID 130406230
tert-butyl (3S)-3-(6-chloropyrido[3,2-d]pyrimidin-4-yl)oxypyrrolidine-1-carboxylate
CID 141379326
tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]oxypiperidine-1-carboxylate
CID 167388889
tert-butyl 4-[[6-[(4-chloro-2-fluorophenyl)methyl]-5-methyl-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 167388900
tert-butyl (3R)-3-(3-chloropyrazin-2-yl)oxypyrrolidine-1-carboxylate
CID 58548011
tert-butyl 3-(3-chloropyrazin-2-yl)oxypyrrolidine-1-carboxylate
CID 76819357
tert-butyl 4-(5-bromo-3-methylpyrazin-2-yl)oxypiperidine-1-carboxylate
CID 167350484
tert-butyl 4-[(5-chloropyrazin-2-yl)methoxy]piperidine-1-carboxylate
CID 89148934
tert-butyl 4-[(4-oxo-3H-phthalazin-1-yl)oxy]piperidine-1-carboxylate
CID 142713810
tert-butyl 4-[(2-chloro-4-fluorophenyl)methoxy]piperidine-1-carboxylate
CID 118110637

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-chloro-3-[(2-oxopyrrolidin-3-yl)methyl]-2-pyridinyl]oxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-chloro-3-[(2-oxopyrrolidin-3-yl)methyl]-2-pyridinyl]oxy]piperidine-1-carboxylate (CID 177188676) is tert-butyl 4-[[6-chloro-3-[(2-oxopyrrolidin-3-yl)methyl]-2-pyridinyl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-chloro-3-[(2-oxopyrrolidin-3-yl)methyl]-2-pyridinyl]oxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-chloro-3-[(2-oxopyrrolidin-3-yl)methyl]-2-pyridinyl]oxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2nc(Cl)ccc2CC2CCNC2=O)CC1.
What is the InChIKey of tert-butyl 4-[[6-chloro-3-[(2-oxopyrrolidin-3-yl)methyl]-2-pyridinyl]oxy]piperidine-1-carboxylate?
The InChIKey is OSONTZLGOVVSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3O4/c1-20(2,3)28-19(26)24-10-7-15(8-11-24)27-18-14(4-5-16(21)23-18)12-13-6-9-22-17(13)25/h4-5,13,15H,6-12H2,1-3H3,(H,22,25).
What are the key properties of tert-butyl 4-[[6-chloro-3-[(2-oxopyrrolidin-3-yl)methyl]-2-pyridinyl]oxy]piperidine-1-carboxylate?
tert-butyl 4-[[6-chloro-3-[(2-oxopyrrolidin-3-yl)methyl]-2-pyridinyl]oxy]piperidine-1-carboxylate has a molecular weight of 409.91 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-chloro-3-[(2-oxopyrrolidin-3-yl)methyl]-2-pyridinyl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 177188676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).