tert-butyl N-[1-[4-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-1-oxopropan-2-yl]carbamate

C18H26ClN3O4 — CID 121017862

IUPACtert-butyl N-[1-[4-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)N1CCC(Oc2ccncc2Cl)CC1
InChIInChI=1S/C18H26ClN3O4/c1-12(21-17(24)26-18(2,3)4)16(23)22-9-6-13(7-10-22)25-15-5-8-20-11-14(15)19/h5,8,11-13H,6-7,9-10H2,1-4H3,(H,21,24)
InChIKeyCTBWHLHWNKKNPA-UHFFFAOYSA-N
MW383.88 g/mol
LogP3.02
Rot. Bonds4

About tert-butyl N-[1-[4-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[4-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 121017862) has the molecular formula C18H26ClN3O4 and a molecular weight of 383.88 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID121017862
Molecular FormulaC18H26ClN3O4
Molecular Weight383.88 g/mol
Exact Mass383.16
IUPAC Nametert-butyl N-[1-[4-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)N1CCC(Oc2ccncc2Cl)CC1
InChIInChI=1S/C18H26ClN3O4/c1-12(21-17(24)26-18(2,3)4)16(23)22-9-6-13(7-10-22)25-15-5-8-20-11-14(15)19/h5,8,11-13H,6-7,9-10H2,1-4H3,(H,21,24)
InChIKeyCTBWHLHWNKKNPA-UHFFFAOYSA-N
XLogP3.02
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-[4-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-oxo-1-(4-pyridin-4-yloxypiperidin-1-yl)propan-2-yl]carbamate
CID 124727874
tert-butyl 3-[(3-chloro-4-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 172892748
[4-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-pyrimidin-2-ylmethanone
CID 121017872
2-chloro-1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]propan-1-one
CID 122256176
tert-butyl N-[1-oxo-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypiperidin-1-yl]propan-2-yl]carbamate
CID 71633505
tert-butyl N-[1-[4-(4-methylbenzoyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 55956466
2-cyclopropyl-2-methyl-1-[4-[(3-methyl-4-pyridinyl)oxy]piperidin-1-yl]propan-1-one
CID 126811975
(2-bromophenyl)-[4-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]methanone
CID 119100578
(2S)-2-amino-3-methyl-1-[4-[[3-(trifluoromethyl)-4-pyridinyl]oxy]piperidin-1-yl]butan-1-one;dihydrochloride
CID 67530658
tert-butyl N-[1-(4-carbamoylpiperidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 24688681
1-[3-[(3-chloro-4-pyridinyl)oxy]pyrrolidin-1-yl]-2-ethoxyethanone
CID 119100246
tert-butyl N-[1-(3-azabicyclo[3.2.0]heptan-3-yl)-1-oxopropan-2-yl]carbamate
CID 175191269

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 121017862) is tert-butyl N-[1-[4-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-1-oxopropan-2-yl]carbamate is CC(NC(=O)OC(C)(C)C)C(=O)N1CCC(Oc2ccncc2Cl)CC1.
What is the InChIKey of tert-butyl N-[1-[4-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is CTBWHLHWNKKNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O4/c1-12(21-17(24)26-18(2,3)4)16(23)22-9-6-13(7-10-22)25-15-5-8-20-11-14(15)19/h5,8,11-13H,6-7,9-10H2,1-4H3,(H,21,24).
What are the key properties of tert-butyl N-[1-[4-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[4-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 383.88 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 121017862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).