methyl 3-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]piperidine-1-carboxylate

C21H31BrN2O3 — CID 23029502

IUPACmethyl 3-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCC(CCN2CCC(Cc3cc(OC)ccc3Br)C2)C1
InChIInChI=1S/C21H31BrN2O3/c1-26-19-5-6-20(22)18(13-19)12-17-8-11-23(14-17)10-7-16-4-3-9-24(15-16)21(25)27-2/h5-6,13,16-17H,3-4,7-12,14-15H2,1-2H3
InChIKeyIEQPKMLCMRPKTO-UHFFFAOYSA-N
MW439.39 g/mol
LogP4.19
Rot. Bonds6

About methyl 3-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]piperidine-1-carboxylate

methyl 3-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]piperidine-1-carboxylate (PubChem CID 23029502) has the molecular formula C21H31BrN2O3 and a molecular weight of 439.39 g/mol. Its IUPAC name is methyl 3-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]piperidine-1-carboxylate
PubChem CID23029502
Molecular FormulaC21H31BrN2O3
Molecular Weight439.39 g/mol
Exact Mass438.15
IUPAC Namemethyl 3-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCC(CCN2CCC(Cc3cc(OC)ccc3Br)C2)C1
InChIInChI=1S/C21H31BrN2O3/c1-26-19-5-6-20(22)18(13-19)12-17-8-11-23(14-17)10-7-16-4-3-9-24(15-16)21(25)27-2/h5-6,13,16-17H,3-4,7-12,14-15H2,1-2H3
InChIKeyIEQPKMLCMRPKTO-UHFFFAOYSA-N
XLogP4.19
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]-N,N-dimethylpiperidine-1-carboxamide
CID 23028941
1-[3-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 23029604
methyl 3-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]piperidine-1-carboxylate
CID 23029234
1-[3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]propan-1-one
CID 23029599
3-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidine-1-carboximidamide
CID 23030012
1-[3-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]ethanone
CID 23028959
4-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidine-1-carboxamide
CID 23030147
1-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 23029903
N-[4-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]cyclohexyl]-N-(2-methoxyethyl)acetamide
CID 23029208
2-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]ethanol
CID 23029899
4-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]-N,N-diethylcyclohexan-1-amine
CID 23029221
4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-[1-(2-methoxyethyl)piperidin-4-yl]ethyl]piperidine
CID 23029159

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of methyl 3-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]piperidine-1-carboxylate (CID 23029502) is methyl 3-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 3-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for methyl 3-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]piperidine-1-carboxylate is COC(=O)N1CCCC(CCN2CCC(Cc3cc(OC)ccc3Br)C2)C1.
What is the InChIKey of methyl 3-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is IEQPKMLCMRPKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BrN2O3/c1-26-19-5-6-20(22)18(13-19)12-17-8-11-23(14-17)10-7-16-4-3-9-24(15-16)21(25)27-2/h5-6,13,16-17H,3-4,7-12,14-15H2,1-2H3.
What are the key properties of methyl 3-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]piperidine-1-carboxylate?
methyl 3-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 439.39 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 23029502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).