ethyl 4-(2-bromoanilino)-3-methylpiperidine-4-carboxylate

C15H21BrN2O2 — CID 114500563

IUPACethyl 4-(2-bromoanilino)-3-methylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(Nc2ccccc2Br)CCNCC1C
InChIInChI=1S/C15H21BrN2O2/c1-3-20-14(19)15(8-9-17-10-11(15)2)18-13-7-5-4-6-12(13)16/h4-7,11,17-18H,3,8-10H2,1-2H3
InChIKeySUHWXJVPCUWDTM-UHFFFAOYSA-N
MW341.25 g/mol
LogP2.79
Rot. Bonds4

About ethyl 4-(2-bromoanilino)-3-methylpiperidine-4-carboxylate

ethyl 4-(2-bromoanilino)-3-methylpiperidine-4-carboxylate (PubChem CID 114500563) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is ethyl 4-(2-bromoanilino)-3-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-bromoanilino)-3-methylpiperidine-4-carboxylate
PubChem CID114500563
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Nameethyl 4-(2-bromoanilino)-3-methylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(Nc2ccccc2Br)CCNCC1C
InChIInChI=1S/C15H21BrN2O2/c1-3-20-14(19)15(8-9-17-10-11(15)2)18-13-7-5-4-6-12(13)16/h4-7,11,17-18H,3,8-10H2,1-2H3
InChIKeySUHWXJVPCUWDTM-UHFFFAOYSA-N
XLogP2.79
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(2-bromoanilino)-3-methylcyclobutane-1-carboxylate
CID 103563478
ethyl 3-methyl-4-(propan-2-ylamino)piperidine-4-carboxylate
CID 114500523
ethyl 1-(2-bromoanilino)cyclobutane-1-carboxylate
CID 62389465
ethyl 1-(2-bromoanilino)-3,5-dimethylcyclohexane-1-carboxylate
CID 64752668
methyl 3-methyl-4-(4-methylanilino)piperidine-4-carboxylate
CID 114500540
ethyl 3-ethyl-4-(4-methylanilino)piperidine-4-carboxylate
CID 114509075
ethyl 3-(2-bromoanilino)thiane-3-carboxylate
CID 62873122
ethyl 1-(2-chloroanilino)-2,5-dimethylcyclohexane-1-carboxylate
CID 64754954
ethyl 4-(2-bromoanilino)oxepane-4-carboxylate
CID 65079402
ethyl 2,4,4-trimethyl-1-(2-methylanilino)cyclopentane-1-carboxylate
CID 106663327
ethyl 3-ethyl-4-(3-fluoroanilino)piperidine-4-carboxylate
CID 114509111
ethyl 3-(2-bromoanilino)-1-cyclopropylpyrrolidine-3-carboxylate
CID 62976964

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-bromoanilino)-3-methylpiperidine-4-carboxylate?
The IUPAC name of ethyl 4-(2-bromoanilino)-3-methylpiperidine-4-carboxylate (CID 114500563) is ethyl 4-(2-bromoanilino)-3-methylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-(2-bromoanilino)-3-methylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 4-(2-bromoanilino)-3-methylpiperidine-4-carboxylate is CCOC(=O)C1(Nc2ccccc2Br)CCNCC1C.
What is the InChIKey of ethyl 4-(2-bromoanilino)-3-methylpiperidine-4-carboxylate?
The InChIKey is SUHWXJVPCUWDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-3-20-14(19)15(8-9-17-10-11(15)2)18-13-7-5-4-6-12(13)16/h4-7,11,17-18H,3,8-10H2,1-2H3.
What are the key properties of ethyl 4-(2-bromoanilino)-3-methylpiperidine-4-carboxylate?
ethyl 4-(2-bromoanilino)-3-methylpiperidine-4-carboxylate has a molecular weight of 341.25 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-bromoanilino)-3-methylpiperidine-4-carboxylate is sourced from PubChem (CID 114500563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).