tert-butyl 3-[1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate

C18H26ClNO2 — CID 143486993

IUPACtert-butyl 3-[1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate
SMILESCC(c1cccc(Cl)c1)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H26ClNO2/c1-13(14-7-5-9-16(19)11-14)15-8-6-10-20(12-15)17(21)22-18(2,3)4/h5,7,9,11,13,15H,6,8,10,12H2,1-4H3
InChIKeyLETAQBCXBMGQDT-UHFFFAOYSA-N
MW323.86 g/mol
LogP5.09
Rot. Bonds2

About tert-butyl 3-[1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate

tert-butyl 3-[1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate (PubChem CID 143486993) has the molecular formula C18H26ClNO2 and a molecular weight of 323.86 g/mol. Its IUPAC name is tert-butyl 3-[1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate
PubChem CID143486993
Molecular FormulaC18H26ClNO2
Molecular Weight323.86 g/mol
Exact Mass323.17
IUPAC Nametert-butyl 3-[1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate
SMILESCC(c1cccc(Cl)c1)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H26ClNO2/c1-13(14-7-5-9-16(19)11-14)15-8-6-10-20(12-15)17(21)22-18(2,3)4/h5,7,9,11,13,15H,6,8,10,12H2,1-4H3
InChIKeyLETAQBCXBMGQDT-UHFFFAOYSA-N
XLogP5.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.86
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 44555022
tert-butyl (3R)-3-[(3-chlorophenyl)-[2-(ethylamino)-2-oxoethoxy]methyl]piperidine-1-carboxylate
CID 59201433
tert-butyl 3-[(3-chlorophenyl)-iodomethyl]azetidine-1-carboxylate
CID 154662324
tert-butyl 3-[1-amino-2-(3-chlorophenyl)ethyl]piperidine-1-carboxylate
CID 11631457
tert-butyl 3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]azepane-1-carboxylate
CID 68708683
tert-butyl 3-[amino(phenyl)methyl]piperidine-1-carboxylate
CID 102537949
4-[fluoro-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]benzoic acid
CID 83855983
tert-butyl (3R)-3-(1-phenylethylamino)piperidine-1-carboxylate
CID 174899378
tert-butyl 3-(1-oxopropan-2-yl)piperidine-1-carboxylate
CID 83912646
tert-butyl 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 84557684
tert-butyl 3-(1-iodoethyl)piperidine-1-carboxylate
CID 71633205
tert-butyl (3R)-3-[(3-chlorophenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 97171783

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate (CID 143486993) is tert-butyl 3-[1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate is CC(c1cccc(Cl)c1)C1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate?
The InChIKey is LETAQBCXBMGQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO2/c1-13(14-7-5-9-16(19)11-14)15-8-6-10-20(12-15)17(21)22-18(2,3)4/h5,7,9,11,13,15H,6,8,10,12H2,1-4H3.
What are the key properties of tert-butyl 3-[1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate?
tert-butyl 3-[1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate has a molecular weight of 323.86 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 143486993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).