methyl 3-bromo-4-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoate

C16H22BrNO2 — CID 102768100

IUPACmethyl 3-bromo-4-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC(C(C)C)C2)c(Br)c1
InChIInChI=1S/C16H22BrNO2/c1-11(2)13-6-7-18(9-13)10-14-5-4-12(8-15(14)17)16(19)20-3/h4-5,8,11,13H,6-7,9-10H2,1-3H3
InChIKeyKGBOVIDIDDKUBX-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.71
Rot. Bonds4

About methyl 3-bromo-4-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoate

methyl 3-bromo-4-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoate (PubChem CID 102768100) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is methyl 3-bromo-4-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoate
PubChem CID102768100
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Namemethyl 3-bromo-4-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC(C(C)C)C2)c(Br)c1
InChIInChI=1S/C16H22BrNO2/c1-11(2)13-6-7-18(9-13)10-14-5-4-12(8-15(14)17)16(19)20-3/h4-5,8,11,13H,6-7,9-10H2,1-3H3
InChIKeyKGBOVIDIDDKUBX-UHFFFAOYSA-N
XLogP3.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(3-acetamidopyrrolidin-1-yl)methyl]-3-bromobenzoate
CID 102768089
methyl 3-bromo-4-[(3-methylpiperidin-1-yl)methyl]benzoate
CID 102766941
methyl 3-bromo-4-[[(3R)-3-methylpiperazin-1-yl]methyl]benzoate
CID 86317568
methyl 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-3-bromobenzoate
CID 102767939
methyl 3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzoate
CID 102767879
methyl 3-bromo-4-[(4,4-dimethylpiperidin-1-yl)methyl]benzoate
CID 102767604
3-bromo-4-[(3-propylpyrrolidin-1-yl)methyl]benzoic acid
CID 102768108
methyl 3-bromo-4-[(pentan-2-ylamino)methyl]benzoate
CID 102766410
methyl 3-bromo-4-[(2,6-dimethylpiperidin-1-yl)methyl]benzoate
CID 102766971
methyl 3-bromo-4-[(2,2-dicyclopropylethylamino)methyl]benzoate
CID 102766729
methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-3-bromobenzoate
CID 102767828
2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene;[5-methoxycarbonyl-2-[(3-propan-2-ylpyrrolidin-1-yl)methyl]phenyl]azanium
CID 143480623

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoate (CID 102768100) is methyl 3-bromo-4-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoate is COC(=O)c1ccc(CN2CCC(C(C)C)C2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoate?
The InChIKey is KGBOVIDIDDKUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-11(2)13-6-7-18(9-13)10-14-5-4-12(8-15(14)17)16(19)20-3/h4-5,8,11,13H,6-7,9-10H2,1-3H3.
What are the key properties of methyl 3-bromo-4-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoate?
methyl 3-bromo-4-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoate has a molecular weight of 340.26 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 102768100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).