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

C18H27ClN2O2 — CID 11631457

IUPACtert-butyl 3-[1-amino-2-(3-chlorophenyl)ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(N)Cc2cccc(Cl)c2)C1
InChIInChI=1S/C18H27ClN2O2/c1-18(2,3)23-17(22)21-9-5-7-14(12-21)16(20)11-13-6-4-8-15(19)10-13/h4,6,8,10,14,16H,5,7,9,11-12,20H2,1-3H3
InChIKeyNSHLBBDHTCWQBF-UHFFFAOYSA-N
MW338.88 g/mol
LogP3.86
Rot. Bonds3

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

tert-butyl 3-[1-amino-2-(3-chlorophenyl)ethyl]piperidine-1-carboxylate (PubChem CID 11631457) has the molecular formula C18H27ClN2O2 and a molecular weight of 338.88 g/mol. Its IUPAC name is tert-butyl 3-[1-amino-2-(3-chlorophenyl)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-amino-2-(3-chlorophenyl)ethyl]piperidine-1-carboxylate
PubChem CID11631457
Molecular FormulaC18H27ClN2O2
Molecular Weight338.88 g/mol
Exact Mass338.18
IUPAC Nametert-butyl 3-[1-amino-2-(3-chlorophenyl)ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(N)Cc2cccc(Cl)c2)C1
InChIInChI=1S/C18H27ClN2O2/c1-18(2,3)23-17(22)21-9-5-7-14(12-21)16(20)11-13-6-4-8-15(19)10-13/h4,6,8,10,14,16H,5,7,9,11-12,20H2,1-3H3
InChIKeyNSHLBBDHTCWQBF-UHFFFAOYSA-N
XLogP3.86
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-amino-2-(3-chlorophenyl)ethyl]piperidine-1-carboxylic acid
CID 141133176
tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 44555022
tert-butyl 3-[1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate
CID 143486993
tert-butyl (3R)-3-[(3-chlorophenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 97171783
[3-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-[3-[amino(methyl)amino]phenyl]methanone
CID 143151214
tert-butyl 3-[(3-chlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate
CID 71646987
tert-butyl 3-[1-amino-2-(furan-3-yl)ethyl]pyrrolidine-1-carboxylate
CID 107092663
tert-butyl (3R)-3-[(3-chlorophenyl)-[2-(ethylamino)-2-oxoethoxy]methyl]piperidine-1-carboxylate
CID 59201433
tert-butyl 3-[amino(phenyl)methyl]piperidine-1-carboxylate
CID 102537949
tert-butyl (3R)-3-[(R)-2-aminoethoxy-(5-chloro-2-methylphenyl)methyl]piperidine-1-carboxylate
CID 58011528
tert-butyl (3S)-3-[(2R)-3-(3-aminophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 169108962
tert-butyl 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 84557684

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-amino-2-(3-chlorophenyl)ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-amino-2-(3-chlorophenyl)ethyl]piperidine-1-carboxylate (CID 11631457) is tert-butyl 3-[1-amino-2-(3-chlorophenyl)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-amino-2-(3-chlorophenyl)ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-amino-2-(3-chlorophenyl)ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(C(N)Cc2cccc(Cl)c2)C1.
What is the InChIKey of tert-butyl 3-[1-amino-2-(3-chlorophenyl)ethyl]piperidine-1-carboxylate?
The InChIKey is NSHLBBDHTCWQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O2/c1-18(2,3)23-17(22)21-9-5-7-14(12-21)16(20)11-13-6-4-8-15(19)10-13/h4,6,8,10,14,16H,5,7,9,11-12,20H2,1-3H3.
What are the key properties of tert-butyl 3-[1-amino-2-(3-chlorophenyl)ethyl]piperidine-1-carboxylate?
tert-butyl 3-[1-amino-2-(3-chlorophenyl)ethyl]piperidine-1-carboxylate has a molecular weight of 338.88 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-amino-2-(3-chlorophenyl)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 11631457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).