tert-butyl 4-[2-[1-(3-chloronaphthalen-1-yl)ethylamino]-2-oxoethyl]-2-methyl-4-phenylpiperidine-1-carboxylate

C31H37ClN2O3 — CID 68936467

IUPACtert-butyl 4-[2-[1-(3-chloronaphthalen-1-yl)ethylamino]-2-oxoethyl]-2-methyl-4-phenylpiperidine-1-carboxylate
SMILESCC(NC(=O)CC1(c2ccccc2)CCN(C(=O)OC(C)(C)C)C(C)C1)c1cc(Cl)cc2ccccc12
InChIInChI=1S/C31H37ClN2O3/c1-21-19-31(24-12-7-6-8-13-24,15-16-34(21)29(36)37-30(3,4)5)20-28(35)33-22(2)27-18-25(32)17-23-11-9-10-14-26(23)27/h6-14,17-18,21-22H,15-16,19-20H2,1-5H3,(H,33,35)
InChIKeyMJMIDPMXPIZXAV-UHFFFAOYSA-N
MW521.10 g/mol
LogP7.42
Rot. Bonds5

About tert-butyl 4-[2-[1-(3-chloronaphthalen-1-yl)ethylamino]-2-oxoethyl]-2-methyl-4-phenylpiperidine-1-carboxylate

tert-butyl 4-[2-[1-(3-chloronaphthalen-1-yl)ethylamino]-2-oxoethyl]-2-methyl-4-phenylpiperidine-1-carboxylate (PubChem CID 68936467) has the molecular formula C31H37ClN2O3 and a molecular weight of 521.10 g/mol. Its IUPAC name is tert-butyl 4-[2-[1-(3-chloronaphthalen-1-yl)ethylamino]-2-oxoethyl]-2-methyl-4-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[1-(3-chloronaphthalen-1-yl)ethylamino]-2-oxoethyl]-2-methyl-4-phenylpiperidine-1-carboxylate
PubChem CID68936467
Molecular FormulaC31H37ClN2O3
Molecular Weight521.10 g/mol
Exact Mass520.25
IUPAC Nametert-butyl 4-[2-[1-(3-chloronaphthalen-1-yl)ethylamino]-2-oxoethyl]-2-methyl-4-phenylpiperidine-1-carboxylate
SMILESCC(NC(=O)CC1(c2ccccc2)CCN(C(=O)OC(C)(C)C)C(C)C1)c1cc(Cl)cc2ccccc12
InChIInChI=1S/C31H37ClN2O3/c1-21-19-31(24-12-7-6-8-13-24,15-16-34(21)29(36)37-30(3,4)5)20-28(35)33-22(2)27-18-25(32)17-23-11-9-10-14-26(23)27/h6-14,17-18,21-22H,15-16,19-20H2,1-5H3,(H,33,35)
InChIKeyMJMIDPMXPIZXAV-UHFFFAOYSA-N
XLogP7.42
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.10
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[1-(3-chloronaphthalen-1-yl)ethylamino]-2-oxoethyl]-2-methyl-4-phenylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[1-(3-chloronaphthalen-1-yl)ethylamino]-2-oxoethyl]-2-methyl-4-phenylpiperidine-1-carboxylate (CID 68936467) is tert-butyl 4-[2-[1-(3-chloronaphthalen-1-yl)ethylamino]-2-oxoethyl]-2-methyl-4-phenylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[1-(3-chloronaphthalen-1-yl)ethylamino]-2-oxoethyl]-2-methyl-4-phenylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[1-(3-chloronaphthalen-1-yl)ethylamino]-2-oxoethyl]-2-methyl-4-phenylpiperidine-1-carboxylate is CC(NC(=O)CC1(c2ccccc2)CCN(C(=O)OC(C)(C)C)C(C)C1)c1cc(Cl)cc2ccccc12.
What is the InChIKey of tert-butyl 4-[2-[1-(3-chloronaphthalen-1-yl)ethylamino]-2-oxoethyl]-2-methyl-4-phenylpiperidine-1-carboxylate?
The InChIKey is MJMIDPMXPIZXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN2O3/c1-21-19-31(24-12-7-6-8-13-24,15-16-34(21)29(36)37-30(3,4)5)20-28(35)33-22(2)27-18-25(32)17-23-11-9-10-14-26(23)27/h6-14,17-18,21-22H,15-16,19-20H2,1-5H3,(H,33,35).
What are the key properties of tert-butyl 4-[2-[1-(3-chloronaphthalen-1-yl)ethylamino]-2-oxoethyl]-2-methyl-4-phenylpiperidine-1-carboxylate?
tert-butyl 4-[2-[1-(3-chloronaphthalen-1-yl)ethylamino]-2-oxoethyl]-2-methyl-4-phenylpiperidine-1-carboxylate has a molecular weight of 521.10 g/mol, XLogP of 7.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[1-(3-chloronaphthalen-1-yl)ethylamino]-2-oxoethyl]-2-methyl-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 68936467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).