tert-butyl N-[(3R,6S)-6-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-1-ethylpiperidin-3-yl]carbamate

C20H27ClN4O3 — CID 155245721

IUPACtert-butyl N-[(3R,6S)-6-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-1-ethylpiperidin-3-yl]carbamate
SMILESCCN1C[C@H](NC(=O)OC(C)(C)C)CC[C@H]1c1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C20H27ClN4O3/c1-5-25-12-15(22-19(26)28-20(2,3)4)10-11-16(25)18-24-23-17(27-18)13-6-8-14(21)9-7-13/h6-9,15-16H,5,10-12H2,1-4H3,(H,22,26)/t15-,16+/m1/s1
InChIKeyFVOCPUDRMAULTC-CVEARBPZSA-N
MW406.91 g/mol
LogP4.44
Rot. Bonds4

About tert-butyl N-[(3R,6S)-6-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-1-ethylpiperidin-3-yl]carbamate

tert-butyl N-[(3R,6S)-6-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-1-ethylpiperidin-3-yl]carbamate (PubChem CID 155245721) has the molecular formula C20H27ClN4O3 and a molecular weight of 406.91 g/mol. Its IUPAC name is tert-butyl N-[(3R,6S)-6-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-1-ethylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,6S)-6-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-1-ethylpiperidin-3-yl]carbamate
PubChem CID155245721
Molecular FormulaC20H27ClN4O3
Molecular Weight406.91 g/mol
Exact Mass406.18
IUPAC Nametert-butyl N-[(3R,6S)-6-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-1-ethylpiperidin-3-yl]carbamate
SMILESCCN1C[C@H](NC(=O)OC(C)(C)C)CC[C@H]1c1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C20H27ClN4O3/c1-5-25-12-15(22-19(26)28-20(2,3)4)10-11-16(25)18-24-23-17(27-18)13-6-8-14(21)9-7-13/h6-9,15-16H,5,10-12H2,1-4H3,(H,22,26)/t15-,16+/m1/s1
InChIKeyFVOCPUDRMAULTC-CVEARBPZSA-N
XLogP4.44
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 18426224
tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate
CID 178166297
4-[5-[4-(4-chlorophenoxy)phenyl]-1,3,4-oxadiazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 118166569
(3R)-4-[5-[4-(4-chlorophenoxy)phenyl]-1,3,4-oxadiazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 118191712
tert-butyl N-[(3S,6S)-1-benzyl-6-methylpiperidin-3-yl]carbamate
CID 95242183
tert-butyl N-[1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]carbamate
CID 55736744
4-chloro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoic acid
CID 146361460
2-[(2S,5S)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetic acid
CID 69020418
tert-butyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidine-1-carboxylate
CID 86629001
tert-butyl N-[(3S)-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 129375288
N-[(3R,6S)-6-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]oxan-3-yl]-2-[(6-chloro-3-pyridinyl)oxy]acetamide
CID 155234443
tert-butyl N-[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 133400783

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,6S)-6-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-1-ethylpiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,6S)-6-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-1-ethylpiperidin-3-yl]carbamate (CID 155245721) is tert-butyl N-[(3R,6S)-6-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-1-ethylpiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,6S)-6-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-1-ethylpiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,6S)-6-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-1-ethylpiperidin-3-yl]carbamate is CCN1C[C@H](NC(=O)OC(C)(C)C)CC[C@H]1c1nnc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of tert-butyl N-[(3R,6S)-6-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-1-ethylpiperidin-3-yl]carbamate?
The InChIKey is FVOCPUDRMAULTC-CVEARBPZSA-N. The full InChI is InChI=1S/C20H27ClN4O3/c1-5-25-12-15(22-19(26)28-20(2,3)4)10-11-16(25)18-24-23-17(27-18)13-6-8-14(21)9-7-13/h6-9,15-16H,5,10-12H2,1-4H3,(H,22,26)/t15-,16+/m1/s1.
What are the key properties of tert-butyl N-[(3R,6S)-6-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-1-ethylpiperidin-3-yl]carbamate?
tert-butyl N-[(3R,6S)-6-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-1-ethylpiperidin-3-yl]carbamate has a molecular weight of 406.91 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,6S)-6-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-1-ethylpiperidin-3-yl]carbamate is sourced from PubChem (CID 155245721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).