tert-butyl 4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidine-1-carboxylate

C24H29ClN2O4 — CID 175517341

IUPACtert-butyl 4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2O[C@](C)(c3ccc(Cl)cn3)Oc3ccccc32)CC1
InChIInChI=1S/C24H29ClN2O4/c1-23(2,3)31-22(28)27-13-11-16(12-14-27)21-18-7-5-6-8-19(18)29-24(4,30-21)20-10-9-17(25)15-26-20/h5-10,15-16,21H,11-14H2,1-4H3/t21?,24-/m1/s1
InChIKeyGIWIJIIEFREPTL-MQNHUJCZSA-N
MW444.96 g/mol
LogP5.71
Rot. Bonds2

About tert-butyl 4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidine-1-carboxylate

tert-butyl 4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidine-1-carboxylate (PubChem CID 175517341) has the molecular formula C24H29ClN2O4 and a molecular weight of 444.96 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidine-1-carboxylate
PubChem CID175517341
Molecular FormulaC24H29ClN2O4
Molecular Weight444.96 g/mol
Exact Mass444.18
IUPAC Nametert-butyl 4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2O[C@](C)(c3ccc(Cl)cn3)Oc3ccccc32)CC1
InChIInChI=1S/C24H29ClN2O4/c1-23(2,3)31-22(28)27-13-11-16(12-14-27)21-18-7-5-6-8-19(18)29-24(4,30-21)20-10-9-17(25)15-26-20/h5-10,15-16,21H,11-14H2,1-4H3/t21?,24-/m1/s1
InChIKeyGIWIJIIEFREPTL-MQNHUJCZSA-N
XLogP5.71
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.96
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-7-ethoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 175587805
tert-butyl (4aS,7aR)-1-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazine-4-carboxylate
CID 175861138
tert-butyl (1R,5S)-6-[2-(5-chloro-2-pyridinyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1R,5S)-6-[2-(5-chloro-2-pyridinyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[3.1.0]hexane
CID 175889879
2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-1-[(1-cyanocyclopropyl)methyl]thieno[2,3-d]imidazole-5-carboxylic acid
CID 175517344
tert-butyl 4-(6-chloro-2-oxo-1,4-dihydro-3,1-benzoxazin-4-yl)piperidine-1-carboxylate
CID 58793946
tert-butyl 4-[(4-chlorophenoxy)carbonylamino]piperidine-1-carboxylate
CID 127548323
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
tert-butyl 4-(2-hydroxypropylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 167859998
tert-butyl 4-[2-(5-chloropyrimidin-2-yl)oxyethyl]piperidine-1-carboxylate
CID 71630074
tert-butyl 4-[(4-chlorophenyl)methylamino]azepane-1-carboxylate
CID 103980818
tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate
CID 10519988
tert-butyl 4-[(4-chlorophenoxy)-phenylcarbamoyl]piperidine-1-carboxylate
CID 87136188

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidine-1-carboxylate (CID 175517341) is tert-butyl 4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C2O[C@](C)(c3ccc(Cl)cn3)Oc3ccccc32)CC1.
What is the InChIKey of tert-butyl 4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidine-1-carboxylate?
The InChIKey is GIWIJIIEFREPTL-MQNHUJCZSA-N. The full InChI is InChI=1S/C24H29ClN2O4/c1-23(2,3)31-22(28)27-13-11-16(12-14-27)21-18-7-5-6-8-19(18)29-24(4,30-21)20-10-9-17(25)15-26-20/h5-10,15-16,21H,11-14H2,1-4H3/t21?,24-/m1/s1.
What are the key properties of tert-butyl 4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidine-1-carboxylate has a molecular weight of 444.96 g/mol, XLogP of 5.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 175517341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).