methyl 5-bromo-2-[(3R)-3-(cyclobutylmethyl)pyrrolidin-1-yl]benzoate

C17H22BrNO2 — CID 159469917

IUPACmethyl 5-bromo-2-[(3R)-3-(cyclobutylmethyl)pyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1cc(Br)ccc1N1CC[C@@H](CC2CCC2)C1
InChIInChI=1S/C17H22BrNO2/c1-21-17(20)15-10-14(18)5-6-16(15)19-8-7-13(11-19)9-12-3-2-4-12/h5-6,10,12-13H,2-4,7-9,11H2,1H3/t13-/m0/s1
InChIKeyLVRDAODLFKUIPZ-ZDUSSCGKSA-N
MW352.27 g/mol
LogP4.25
Rot. Bonds4

About methyl 5-bromo-2-[(3R)-3-(cyclobutylmethyl)pyrrolidin-1-yl]benzoate

methyl 5-bromo-2-[(3R)-3-(cyclobutylmethyl)pyrrolidin-1-yl]benzoate (PubChem CID 159469917) has the molecular formula C17H22BrNO2 and a molecular weight of 352.27 g/mol. Its IUPAC name is methyl 5-bromo-2-[(3R)-3-(cyclobutylmethyl)pyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[(3R)-3-(cyclobutylmethyl)pyrrolidin-1-yl]benzoate
PubChem CID159469917
Molecular FormulaC17H22BrNO2
Molecular Weight352.27 g/mol
Exact Mass351.08
IUPAC Namemethyl 5-bromo-2-[(3R)-3-(cyclobutylmethyl)pyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1cc(Br)ccc1N1CC[C@@H](CC2CCC2)C1
InChIInChI=1S/C17H22BrNO2/c1-21-17(20)15-10-14(18)5-6-16(15)19-8-7-13(11-19)9-12-3-2-4-12/h5-6,10,12-13H,2-4,7-9,11H2,1H3/t13-/m0/s1
InChIKeyLVRDAODLFKUIPZ-ZDUSSCGKSA-N
XLogP4.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-bromo-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]phenyl]ethanone
CID 114798037
methyl 5-amino-2-[3-(hydroxymethyl)piperidin-1-yl]benzoate
CID 61311881
ethane;methyl 5-bromo-2-piperidin-1-ylbenzoate;N-methylpropan-1-amine
CID 144754383
ethyl 2-[1-(4-bromo-2-formylphenyl)pyrrolidin-3-yl]acetate
CID 23091112
2-[3-(aminomethyl)piperidin-1-yl]-5-bromobenzamide
CID 114893915
5-bromo-2-[3-(dimethylamino)piperidin-1-yl]benzoic acid
CID 114895868
1-[5-bromo-2-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]ethanone
CID 82966882
1-[5-bromo-2-(3-methylpiperidin-1-yl)phenyl]ethanone
CID 82966788
methyl 2-amino-5-[3-(methoxymethyl)pyrrolidin-1-yl]pyridine-4-carboxylate
CID 114195170
1-[1-(4-bromo-2-methylphenyl)pyrrolidin-3-yl]-N-methylmethanamine
CID 62511575
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromobenzoic acid
CID 114895895
methyl 2-amino-5-[3-(methoxymethyl)pyrrolidin-1-yl]benzoate
CID 64598858

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[(3R)-3-(cyclobutylmethyl)pyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 5-bromo-2-[(3R)-3-(cyclobutylmethyl)pyrrolidin-1-yl]benzoate (CID 159469917) is methyl 5-bromo-2-[(3R)-3-(cyclobutylmethyl)pyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 5-bromo-2-[(3R)-3-(cyclobutylmethyl)pyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 5-bromo-2-[(3R)-3-(cyclobutylmethyl)pyrrolidin-1-yl]benzoate is COC(=O)c1cc(Br)ccc1N1CC[C@@H](CC2CCC2)C1.
What is the InChIKey of methyl 5-bromo-2-[(3R)-3-(cyclobutylmethyl)pyrrolidin-1-yl]benzoate?
The InChIKey is LVRDAODLFKUIPZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22BrNO2/c1-21-17(20)15-10-14(18)5-6-16(15)19-8-7-13(11-19)9-12-3-2-4-12/h5-6,10,12-13H,2-4,7-9,11H2,1H3/t13-/m0/s1.
What are the key properties of methyl 5-bromo-2-[(3R)-3-(cyclobutylmethyl)pyrrolidin-1-yl]benzoate?
methyl 5-bromo-2-[(3R)-3-(cyclobutylmethyl)pyrrolidin-1-yl]benzoate has a molecular weight of 352.27 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[(3R)-3-(cyclobutylmethyl)pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 159469917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).