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

C23H32BrNO2 — CID 163259499

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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Related Compounds

1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxylic acid
CID 155289856
propan-2-yl 1-(1-pyridin-4-ylethyl)piperidine-4-carboxylate
CID 20754611
propan-2-yl 1-benzylpiperidine-4-carboxylate
CID 83983156
1-[(1R)-1-naphthalen-1-ylethyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 90670154
1-[1-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethynyl]naphthalen-1-yl]ethyl]piperidine-4-carboxylic acid
CID 163259652
N-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]cyclobutanecarboxamide
CID 176652835
N-[(4-fluorophenyl)methyl]-1-(1-naphthalen-1-ylethyl)piperidine-4-carboxamide
CID 155891033
1-[bis(2-bromophenyl)methyl]piperidine-4-carboxylic acid
CID 4285852
propan-2-yl cyclopropanecarboxylate
CID 550170
N-[(3-fluorophenyl)methyl]-1-(1-naphthalen-1-ylethyl)piperidine-4-carboxamide
CID 76853653
1-[(2-bromophenyl)-(4-propan-2-ylphenyl)methyl]piperidine-4-carboxylic acid
CID 5138968
2-bromo-6-[(1S)-1-piperazin-1-ylethyl]phenol
CID 131473200

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).