tert-butyl 3-[1-(2-aminoethoxy)-1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate

C20H31ClN2O3 — CID 72529637

IUPACtert-butyl 3-[1-(2-aminoethoxy)-1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(C)(OCCN)c2cccc(Cl)c2)C1
InChIInChI=1S/C20H31ClN2O3/c1-19(2,3)26-18(24)23-11-6-8-16(14-23)20(4,25-12-10-22)15-7-5-9-17(21)13-15/h5,7,9,13,16H,6,8,10-12,14,22H2,1-4H3
InChIKeyKJZXMMXDWZNKNF-UHFFFAOYSA-N
MW382.93 g/mol
LogP4.18
Rot. Bonds5

About tert-butyl 3-[1-(2-aminoethoxy)-1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate

tert-butyl 3-[1-(2-aminoethoxy)-1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate (PubChem CID 72529637) has the molecular formula C20H31ClN2O3 and a molecular weight of 382.93 g/mol. Its IUPAC name is tert-butyl 3-[1-(2-aminoethoxy)-1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-(2-aminoethoxy)-1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate
PubChem CID72529637
Molecular FormulaC20H31ClN2O3
Molecular Weight382.93 g/mol
Exact Mass382.20
IUPAC Nametert-butyl 3-[1-(2-aminoethoxy)-1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(C)(OCCN)c2cccc(Cl)c2)C1
InChIInChI=1S/C20H31ClN2O3/c1-19(2,3)26-18(24)23-11-6-8-16(14-23)20(4,25-12-10-22)15-7-5-9-17(21)13-15/h5,7,9,13,16H,6,8,10-12,14,22H2,1-4H3
InChIKeyKJZXMMXDWZNKNF-UHFFFAOYSA-N
XLogP4.18
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.93
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[(1R)-1-(3-chlorophenyl)-1-hydroxybutyl]piperidine-1-carboxylate
CID 68713595
tert-butyl 3-[(1R)-1-(3-chlorophenyl)-1-hydroxy-2-(2-methoxyethoxy)ethyl]piperidine-1-carboxylate
CID 67188750
tert-butyl (3R)-3-[(1R)-1-(3-chlorophenyl)-1-hydroxypentyl]piperidine-1-carboxylate
CID 59201358
3-[(1R)-1-(3-chlorophenyl)-1-(2-ethoxy-2-oxoethoxy)ethyl]piperidine-1-carboxylic acid
CID 69266957
tert-butyl (3R)-3-[(1R)-1-(3-chlorophenyl)-1-(2-methylsulfonyloxyethoxy)butyl]piperidine-1-carboxylate
CID 59201550
tert-butyl (3R)-3-[(1R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-1-(3-chlorophenyl)butyl]piperidine-1-carboxylate
CID 59201612
tert-butyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-1-(3-chlorophenyl)butyl]piperidine-1-carboxylate
CID 72529700
tert-butyl 3-[5-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)-1-hydroxypentyl]piperidine-1-carboxylate
CID 72529606
tert-butyl (3R)-3-[(1S)-4-amino-1-(3-chlorophenyl)-1-hydroxybutyl]piperidine-1-carboxylate;1-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-3-methylurea
CID 158501411
tert-butyl (3R)-3-[(R)-2-aminoethoxy-(5-chloro-2-methylphenyl)methyl]piperidine-1-carboxylate
CID 58011528
tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 44555022
tert-butyl 3-[1-amino-2-(3-chlorophenyl)ethyl]piperidine-1-carboxylate
CID 11631457

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(2-aminoethoxy)-1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-(2-aminoethoxy)-1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate (CID 72529637) is tert-butyl 3-[1-(2-aminoethoxy)-1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-(2-aminoethoxy)-1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-(2-aminoethoxy)-1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(C(C)(OCCN)c2cccc(Cl)c2)C1.
What is the InChIKey of tert-butyl 3-[1-(2-aminoethoxy)-1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate?
The InChIKey is KJZXMMXDWZNKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN2O3/c1-19(2,3)26-18(24)23-11-6-8-16(14-23)20(4,25-12-10-22)15-7-5-9-17(21)13-15/h5,7,9,13,16H,6,8,10-12,14,22H2,1-4H3.
What are the key properties of tert-butyl 3-[1-(2-aminoethoxy)-1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate?
tert-butyl 3-[1-(2-aminoethoxy)-1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate has a molecular weight of 382.93 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(2-aminoethoxy)-1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 72529637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).