tert-butyl 2-amino-1-[3-(2-chlorophenoxy)-5-methoxycarbonylphenyl]piperidine-4-carboxylate

C24H29ClN2O5 — CID 67789934

IUPACtert-butyl 2-amino-1-[3-(2-chlorophenoxy)-5-methoxycarbonylphenyl]piperidine-4-carboxylate
SMILESCOC(=O)c1cc(Oc2ccccc2Cl)cc(N2CCC(C(=O)OC(C)(C)C)CC2N)c1
InChIInChI=1S/C24H29ClN2O5/c1-24(2,3)32-23(29)15-9-10-27(21(26)13-15)17-11-16(22(28)30-4)12-18(14-17)31-20-8-6-5-7-19(20)25/h5-8,11-12,14-15,21H,9-10,13,26H2,1-4H3
InChIKeyGMWOANPVLKDQCD-UHFFFAOYSA-N
MW460.96 g/mol
LogP4.76
Rot. Bonds5

About tert-butyl 2-amino-1-[3-(2-chlorophenoxy)-5-methoxycarbonylphenyl]piperidine-4-carboxylate

tert-butyl 2-amino-1-[3-(2-chlorophenoxy)-5-methoxycarbonylphenyl]piperidine-4-carboxylate (PubChem CID 67789934) has the molecular formula C24H29ClN2O5 and a molecular weight of 460.96 g/mol. Its IUPAC name is tert-butyl 2-amino-1-[3-(2-chlorophenoxy)-5-methoxycarbonylphenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-amino-1-[3-(2-chlorophenoxy)-5-methoxycarbonylphenyl]piperidine-4-carboxylate
PubChem CID67789934
Molecular FormulaC24H29ClN2O5
Molecular Weight460.96 g/mol
Exact Mass460.18
IUPAC Nametert-butyl 2-amino-1-[3-(2-chlorophenoxy)-5-methoxycarbonylphenyl]piperidine-4-carboxylate
SMILESCOC(=O)c1cc(Oc2ccccc2Cl)cc(N2CCC(C(=O)OC(C)(C)C)CC2N)c1
InChIInChI=1S/C24H29ClN2O5/c1-24(2,3)32-23(29)15-9-10-27(21(26)13-15)17-11-16(22(28)30-4)12-18(14-17)31-20-8-6-5-7-19(20)25/h5-8,11-12,14-15,21H,9-10,13,26H2,1-4H3
InChIKeyGMWOANPVLKDQCD-UHFFFAOYSA-N
XLogP4.76
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.96
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-1-[3-(2-chlorophenoxy)-5-methoxycarbonylphenyl]piperidine-4-carboxylate?
The IUPAC name of tert-butyl 2-amino-1-[3-(2-chlorophenoxy)-5-methoxycarbonylphenyl]piperidine-4-carboxylate (CID 67789934) is tert-butyl 2-amino-1-[3-(2-chlorophenoxy)-5-methoxycarbonylphenyl]piperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-amino-1-[3-(2-chlorophenoxy)-5-methoxycarbonylphenyl]piperidine-4-carboxylate?
The canonical SMILES for tert-butyl 2-amino-1-[3-(2-chlorophenoxy)-5-methoxycarbonylphenyl]piperidine-4-carboxylate is COC(=O)c1cc(Oc2ccccc2Cl)cc(N2CCC(C(=O)OC(C)(C)C)CC2N)c1.
What is the InChIKey of tert-butyl 2-amino-1-[3-(2-chlorophenoxy)-5-methoxycarbonylphenyl]piperidine-4-carboxylate?
The InChIKey is GMWOANPVLKDQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O5/c1-24(2,3)32-23(29)15-9-10-27(21(26)13-15)17-11-16(22(28)30-4)12-18(14-17)31-20-8-6-5-7-19(20)25/h5-8,11-12,14-15,21H,9-10,13,26H2,1-4H3.
What are the key properties of tert-butyl 2-amino-1-[3-(2-chlorophenoxy)-5-methoxycarbonylphenyl]piperidine-4-carboxylate?
tert-butyl 2-amino-1-[3-(2-chlorophenoxy)-5-methoxycarbonylphenyl]piperidine-4-carboxylate has a molecular weight of 460.96 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-1-[3-(2-chlorophenoxy)-5-methoxycarbonylphenyl]piperidine-4-carboxylate is sourced from PubChem (CID 67789934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).