tert-butyl (2S)-2-[1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)azepan-4-yl]piperidin-4-yl]pyrrolidine-1-carboxylate

C23H39N5O3 — CID 147455497

IUPACtert-butyl (2S)-2-[1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)azepan-4-yl]piperidin-4-yl]pyrrolidine-1-carboxylate
SMILESCc1noc(N2CCCC(N3CCC([C@@H]4CCCN4C(=O)OC(C)(C)C)CC3)CC2)n1
InChIInChI=1S/C23H39N5O3/c1-17-24-21(31-25-17)27-12-5-7-19(11-16-27)26-14-9-18(10-15-26)20-8-6-13-28(20)22(29)30-23(2,3)4/h18-20H,5-16H2,1-4H3/t19?,20-/m0/s1
InChIKeyDYXBNZJFROIALT-ANYOKISRSA-N
MW433.60 g/mol
LogP3.85
Rot. Bonds3

About tert-butyl (2S)-2-[1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)azepan-4-yl]piperidin-4-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)azepan-4-yl]piperidin-4-yl]pyrrolidine-1-carboxylate (PubChem CID 147455497) has the molecular formula C23H39N5O3 and a molecular weight of 433.60 g/mol. Its IUPAC name is tert-butyl (2S)-2-[1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)azepan-4-yl]piperidin-4-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)azepan-4-yl]piperidin-4-yl]pyrrolidine-1-carboxylate
PubChem CID147455497
Molecular FormulaC23H39N5O3
Molecular Weight433.60 g/mol
Exact Mass433.31
IUPAC Nametert-butyl (2S)-2-[1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)azepan-4-yl]piperidin-4-yl]pyrrolidine-1-carboxylate
SMILESCc1noc(N2CCCC(N3CCC([C@@H]4CCCN4C(=O)OC(C)(C)C)CC3)CC2)n1
InChIInChI=1S/C23H39N5O3/c1-17-24-21(31-25-17)27-12-5-7-19(11-16-27)26-14-9-18(10-15-26)20-8-6-13-28(20)22(29)30-23(2,3)4/h18-20H,5-16H2,1-4H3/t19?,20-/m0/s1
InChIKeyDYXBNZJFROIALT-ANYOKISRSA-N
XLogP3.85
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxylate
CID 178143547
tert-butyl 2-cyclohexylpiperidine-1-carboxylate
CID 164666573
tert-butyl 2-(4-aminocyclohexyl)pyrrolidine-1-carboxylate
CID 91798850
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
ethyl 6-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 126555076
tert-butyl 2-(oxiran-2-yl)piperidine-1-carboxylate
CID 102537761
tert-butyl 2-piperidin-4-ylazepane-1-carboxylate
CID 64612498
tert-butyl (2R)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 98041835
tert-butyl (2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 98041834
tert-butyl 2-(3-oxocyclopentyl)pyrrolidine-1-carboxylate
CID 139022722
ethyl 4-[4-[1-(dimethylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate
CID 123856999
2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 83903170

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)azepan-4-yl]piperidin-4-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)azepan-4-yl]piperidin-4-yl]pyrrolidine-1-carboxylate (CID 147455497) is tert-butyl (2S)-2-[1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)azepan-4-yl]piperidin-4-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)azepan-4-yl]piperidin-4-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)azepan-4-yl]piperidin-4-yl]pyrrolidine-1-carboxylate is Cc1noc(N2CCCC(N3CCC([C@@H]4CCCN4C(=O)OC(C)(C)C)CC3)CC2)n1.
What is the InChIKey of tert-butyl (2S)-2-[1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)azepan-4-yl]piperidin-4-yl]pyrrolidine-1-carboxylate?
The InChIKey is DYXBNZJFROIALT-ANYOKISRSA-N. The full InChI is InChI=1S/C23H39N5O3/c1-17-24-21(31-25-17)27-12-5-7-19(11-16-27)26-14-9-18(10-15-26)20-8-6-13-28(20)22(29)30-23(2,3)4/h18-20H,5-16H2,1-4H3/t19?,20-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)azepan-4-yl]piperidin-4-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)azepan-4-yl]piperidin-4-yl]pyrrolidine-1-carboxylate has a molecular weight of 433.60 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)azepan-4-yl]piperidin-4-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 147455497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).