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

C23H27ClN6O3 — CID 44820321

IUPACtert-butyl 4-[6-[[2-chloro-4-(tetrazol-1-yl)phenoxy]methyl]-3-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(COc3ccc(-n4cnnn4)cc3Cl)nc2)CC1
InChIInChI=1S/C23H27ClN6O3/c1-23(2,3)33-22(31)29-10-8-16(9-11-29)17-4-5-18(25-13-17)14-32-21-7-6-19(12-20(21)24)30-15-26-27-28-30/h4-7,12-13,15-16H,8-11,14H2,1-3H3
InChIKeyZMMYFPQTHSYVDP-UHFFFAOYSA-N
MW470.96 g/mol
LogP4.40
Rot. Bonds5

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

tert-butyl 4-[6-[[2-chloro-4-(tetrazol-1-yl)phenoxy]methyl]-3-pyridinyl]piperidine-1-carboxylate (PubChem CID 44820321) has the molecular formula C23H27ClN6O3 and a molecular weight of 470.96 g/mol. Its IUPAC name is tert-butyl 4-[6-[[2-chloro-4-(tetrazol-1-yl)phenoxy]methyl]-3-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[[2-chloro-4-(tetrazol-1-yl)phenoxy]methyl]-3-pyridinyl]piperidine-1-carboxylate
PubChem CID44820321
Molecular FormulaC23H27ClN6O3
Molecular Weight470.96 g/mol
Exact Mass470.18
IUPAC Nametert-butyl 4-[6-[[2-chloro-4-(tetrazol-1-yl)phenoxy]methyl]-3-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(COc3ccc(-n4cnnn4)cc3Cl)nc2)CC1
InChIInChI=1S/C23H27ClN6O3/c1-23(2,3)33-22(31)29-10-8-16(9-11-29)17-4-5-18(25-13-17)14-32-21-7-6-19(12-20(21)24)30-15-26-27-28-30/h4-7,12-13,15-16H,8-11,14H2,1-3H3
InChIKeyZMMYFPQTHSYVDP-UHFFFAOYSA-N
XLogP4.40
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.96
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

tert-butyl 4-[6-[(3-aminophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylate
CID 67083057
tert-butyl 4-[4-(tetrazol-1-yl)anilino]piperidine-1-carboxylate
CID 18539221
tert-butyl 4-[6-[2-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]piperidine-1-carboxylate
CID 123559658
tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 69229226
tert-butyl (3S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate
CID 166496992
tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate
CID 166114390
tert-butyl 4-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]piperidine-1-carboxylate
CID 66742247
tert-butyl 4-[4-[[[4-(4-butyltriazol-1-yl)benzoyl]amino]carbamoyl]phenyl]piperidine-1-carboxylate
CID 164907724
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
tert-butyl 4-(6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 134611090
tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;ethane
CID 144686665
tert-butyl 4-[(2-chloropyrimidine-5-carbonyl)-cyclopropylamino]piperidine-1-carboxylate
CID 86686152

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[2-chloro-4-(tetrazol-1-yl)phenoxy]methyl]-3-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[[2-chloro-4-(tetrazol-1-yl)phenoxy]methyl]-3-pyridinyl]piperidine-1-carboxylate (CID 44820321) is tert-butyl 4-[6-[[2-chloro-4-(tetrazol-1-yl)phenoxy]methyl]-3-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[[2-chloro-4-(tetrazol-1-yl)phenoxy]methyl]-3-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[[2-chloro-4-(tetrazol-1-yl)phenoxy]methyl]-3-pyridinyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(COc3ccc(-n4cnnn4)cc3Cl)nc2)CC1.
What is the InChIKey of tert-butyl 4-[6-[[2-chloro-4-(tetrazol-1-yl)phenoxy]methyl]-3-pyridinyl]piperidine-1-carboxylate?
The InChIKey is ZMMYFPQTHSYVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O3/c1-23(2,3)33-22(31)29-10-8-16(9-11-29)17-4-5-18(25-13-17)14-32-21-7-6-19(12-20(21)24)30-15-26-27-28-30/h4-7,12-13,15-16H,8-11,14H2,1-3H3.
What are the key properties of tert-butyl 4-[6-[[2-chloro-4-(tetrazol-1-yl)phenoxy]methyl]-3-pyridinyl]piperidine-1-carboxylate?
tert-butyl 4-[6-[[2-chloro-4-(tetrazol-1-yl)phenoxy]methyl]-3-pyridinyl]piperidine-1-carboxylate has a molecular weight of 470.96 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[[2-chloro-4-(tetrazol-1-yl)phenoxy]methyl]-3-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 44820321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).