tert-butyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-3-hydroxypiperidine-1-carboxylate

C20H30ClN3O3 — CID 142698791

IUPACtert-butyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-3-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CCN(c3cccc(Cl)c3)CC2)C(O)C1
InChIInChI=1S/C20H30ClN3O3/c1-20(2,3)27-19(26)24-8-7-17(18(25)14-24)23-11-9-22(10-12-23)16-6-4-5-15(21)13-16/h4-6,13,17-18,25H,7-12,14H2,1-3H3
InChIKeyCXOBSSSLTPNZNM-UHFFFAOYSA-N
MW395.93 g/mol
LogP2.83
Rot. Bonds2

About tert-butyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-3-hydroxypiperidine-1-carboxylate

tert-butyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-3-hydroxypiperidine-1-carboxylate (PubChem CID 142698791) has the molecular formula C20H30ClN3O3 and a molecular weight of 395.93 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-3-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-3-hydroxypiperidine-1-carboxylate
PubChem CID142698791
Molecular FormulaC20H30ClN3O3
Molecular Weight395.93 g/mol
Exact Mass395.20
IUPAC Nametert-butyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-3-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CCN(c3cccc(Cl)c3)CC2)C(O)C1
InChIInChI=1S/C20H30ClN3O3/c1-20(2,3)27-19(26)24-8-7-17(18(25)14-24)23-11-9-22(10-12-23)16-6-4-5-15(21)13-16/h4-6,13,17-18,25H,7-12,14H2,1-3H3
InChIKeyCXOBSSSLTPNZNM-UHFFFAOYSA-N
XLogP2.83
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 3-hydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxylate
CID 142698793
tert-butyl 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 84557684
tert-butyl (3R,4R)-4-(3,6-dichlorocarbazol-9-yl)-3-hydroxypiperidine-1-carboxylate
CID 90279960
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
trans-(1S,2S)-2-[4-(3-chlorophenyl)piperazin-1-yl]cyclohexan-1-ol
CID 102731807
tert-butyl (3R)-4-(3,6-dichloropyrido[2,3-b]indol-9-yl)-3-hydroxypiperidine-1-carboxylate
CID 118595162
tert-butyl (3R)-4-(3,6-dichlorocarbazol-9-yl)-3-hydroxyazepane-1-carboxylate
CID 129133337
tert-butyl N-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]carbamate
CID 112984524
tert-butyl 3-[1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate
CID 143486993
tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 44555022
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-3-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-3-hydroxypiperidine-1-carboxylate (CID 142698791) is tert-butyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-3-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-3-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-3-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CCN(c3cccc(Cl)c3)CC2)C(O)C1.
What is the InChIKey of tert-butyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-3-hydroxypiperidine-1-carboxylate?
The InChIKey is CXOBSSSLTPNZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O3/c1-20(2,3)27-19(26)24-8-7-17(18(25)14-24)23-11-9-22(10-12-23)16-6-4-5-15(21)13-16/h4-6,13,17-18,25H,7-12,14H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-3-hydroxypiperidine-1-carboxylate?
tert-butyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-3-hydroxypiperidine-1-carboxylate has a molecular weight of 395.93 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 142698791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).