tert-butyl 3-hydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxylate

C21H33N3O4 — CID 142698793

IUPACtert-butyl 3-hydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxylate
SMILESCOc1ccc(N2CCN(C3CCN(C(=O)OC(C)(C)C)CC3O)CC2)cc1
InChIInChI=1S/C21H33N3O4/c1-21(2,3)28-20(26)24-10-9-18(19(25)15-24)23-13-11-22(12-14-23)16-5-7-17(27-4)8-6-16/h5-8,18-19,25H,9-15H2,1-4H3
InChIKeyPICIRCKTXKMCPE-UHFFFAOYSA-N
MW391.51 g/mol
LogP2.19
Rot. Bonds3

About tert-butyl 3-hydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxylate

tert-butyl 3-hydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxylate (PubChem CID 142698793) has the molecular formula C21H33N3O4 and a molecular weight of 391.51 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxylate
PubChem CID142698793
Molecular FormulaC21H33N3O4
Molecular Weight391.51 g/mol
Exact Mass391.25
IUPAC Nametert-butyl 3-hydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxylate
SMILESCOc1ccc(N2CCN(C3CCN(C(=O)OC(C)(C)C)CC3O)CC2)cc1
InChIInChI=1S/C21H33N3O4/c1-21(2,3)28-20(26)24-10-9-18(19(25)15-24)23-13-11-22(12-14-23)16-5-7-17(27-4)8-6-16/h5-8,18-19,25H,9-15H2,1-4H3
InChIKeyPICIRCKTXKMCPE-UHFFFAOYSA-N
XLogP2.19
TPSA65.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-3-hydroxypiperidine-1-carboxylate
CID 142698791
tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 11150503
tert-butyl 3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-1-carboxylate
CID 177318456
tert-butyl (3S,4R)-3-amino-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 39872159
tert-butyl (4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepane-1-carboxylate
CID 166011978
tert-butyl 3-(hydroxymethyl)-4-(4-methoxyphenyl)piperazine-1-carboxylate
CID 129053905
tert-butyl 4-(2-hydroxycyclopentyl)piperazine-1-carboxylate
CID 82123805
tert-butyl 4-[4-[6-hydroxy-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazine-1-carboxylate
CID 171785575
tert-butyl 3-[1-(4-methoxycarbonylphenyl)piperidin-4-yl]oxypyrrolidine-1-carboxylate
CID 155212132
tert-butyl 4-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 23081198
tert-butyl (4R)-3-(methoxymethyl)-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 145270473
[(3S,4S)-3-hydroxy-4-(4-phenyl-1,4-diazepan-1-yl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 45235456

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxylate (CID 142698793) is tert-butyl 3-hydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxylate is COc1ccc(N2CCN(C3CCN(C(=O)OC(C)(C)C)CC3O)CC2)cc1.
What is the InChIKey of tert-butyl 3-hydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxylate?
The InChIKey is PICIRCKTXKMCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4/c1-21(2,3)28-20(26)24-10-9-18(19(25)15-24)23-13-11-22(12-14-23)16-5-7-17(27-4)8-6-16/h5-8,18-19,25H,9-15H2,1-4H3.
What are the key properties of tert-butyl 3-hydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxylate?
tert-butyl 3-hydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxylate has a molecular weight of 391.51 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 142698793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).