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Ethane;propan-2-yl 1-[1-(5-bromonaphthalen-1-yl)ethyl]piperidine-4-carboxylate

C23H32BrNO2 — CID 163259499

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethane;propan-2-yl 1-[1-(5-bromonaphthalen-1-yl)ethyl]piperidine-4-carboxylate
SMILESCC.CC(C)OC(=O)C1CCN(C(C)c2cccc3c(Br)cccc23)CC1
InChIInChI=1S/C21H26BrNO2.C2H6/c1-14(2)25-21(24)16-10-12-23(13-11-16)15(3)17-6-4-8-19-18(17)7-5-9-20(19)22;1-2/h4-9,14-16H,10-13H2,1-3H3;1-2H3
InChIKeyYBUKGHPIZZSQLQ-UHFFFAOYSA-N
MW434.42 g/mol
LogP6.35
Rot. Bonds4

About Ethane;propan-2-yl 1-[1-(5-bromonaphthalen-1-yl)ethyl]piperidine-4-carboxylate

Ethane;propan-2-yl 1-[1-(5-bromonaphthalen-1-yl)ethyl]piperidine-4-carboxylate (PubChem CID 163259499) has the molecular formula C23H32BrNO2 and a molecular weight of 434.42 g/mol. Its IUPAC name is ethane;propan-2-yl 1-[1-(5-bromonaphthalen-1-yl)ethyl]piperidine-4-carboxylate.

Molecular Properties

Compound NameEthane;propan-2-yl 1-[1-(5-bromonaphthalen-1-yl)ethyl]piperidine-4-carboxylate
PubChem CID163259499
Molecular FormulaC23H32BrNO2
Molecular Weight434.42 g/mol
Exact Mass433.16
IUPAC Nameethane;propan-2-yl 1-[1-(5-bromonaphthalen-1-yl)ethyl]piperidine-4-carboxylate
SMILESCC.CC(C)OC(=O)C1CCN(C(C)c2cccc3c(Br)cccc23)CC1
InChIInChI=1S/C21H26BrNO2.C2H6/c1-14(2)25-21(24)16-10-12-23(13-11-16)15(3)17-6-4-8-19-18(17)7-5-9-20(19)22;1-2/h4-9,14-16H,10-13H2,1-3H3;1-2H3
InChIKeyYBUKGHPIZZSQLQ-UHFFFAOYSA-N
XLogP6.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.42
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of Ethane;propan-2-yl 1-[1-(5-bromonaphthalen-1-yl)ethyl]piperidine-4-carboxylate?
The IUPAC name of Ethane;propan-2-yl 1-[1-(5-bromonaphthalen-1-yl)ethyl]piperidine-4-carboxylate (CID 163259499) is ethane;propan-2-yl 1-[1-(5-bromonaphthalen-1-yl)ethyl]piperidine-4-carboxylate.
What is the SMILES notation for Ethane;propan-2-yl 1-[1-(5-bromonaphthalen-1-yl)ethyl]piperidine-4-carboxylate?
The canonical SMILES for Ethane;propan-2-yl 1-[1-(5-bromonaphthalen-1-yl)ethyl]piperidine-4-carboxylate is CC.CC(C)OC(=O)C1CCN(C(C)c2cccc3c(Br)cccc23)CC1.
What is the InChIKey of Ethane;propan-2-yl 1-[1-(5-bromonaphthalen-1-yl)ethyl]piperidine-4-carboxylate?
The InChIKey is YBUKGHPIZZSQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO2.C2H6/c1-14(2)25-21(24)16-10-12-23(13-11-16)15(3)17-6-4-8-19-18(17)7-5-9-20(19)22;1-2/h4-9,14-16H,10-13H2,1-3H3;1-2H3.
What are the key properties of Ethane;propan-2-yl 1-[1-(5-bromonaphthalen-1-yl)ethyl]piperidine-4-carboxylate?
Ethane;propan-2-yl 1-[1-(5-bromonaphthalen-1-yl)ethyl]piperidine-4-carboxylate has a molecular weight of 434.42 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Ethane;propan-2-yl 1-[1-(5-bromonaphthalen-1-yl)ethyl]piperidine-4-carboxylate is sourced from PubChem (CID 163259499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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