methyl 4-[(3-acetamidopyrrolidin-1-yl)methyl]-3-bromobenzoate

C15H19BrN2O3 — CID 102768089

IUPACmethyl 4-[(3-acetamidopyrrolidin-1-yl)methyl]-3-bromobenzoate
SMILESCOC(=O)c1ccc(CN2CCC(NC(C)=O)C2)c(Br)c1
InChIInChI=1S/C15H19BrN2O3/c1-10(19)17-13-5-6-18(9-13)8-12-4-3-11(7-14(12)16)15(20)21-2/h3-4,7,13H,5-6,8-9H2,1-2H3,(H,17,19)
InChIKeyRVZSSLTXDAIRPE-UHFFFAOYSA-N
MW355.23 g/mol
LogP1.95
Rot. Bonds4

About methyl 4-[(3-acetamidopyrrolidin-1-yl)methyl]-3-bromobenzoate

methyl 4-[(3-acetamidopyrrolidin-1-yl)methyl]-3-bromobenzoate (PubChem CID 102768089) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is methyl 4-[(3-acetamidopyrrolidin-1-yl)methyl]-3-bromobenzoate.

Molecular Properties

Compound Namemethyl 4-[(3-acetamidopyrrolidin-1-yl)methyl]-3-bromobenzoate
PubChem CID102768089
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Namemethyl 4-[(3-acetamidopyrrolidin-1-yl)methyl]-3-bromobenzoate
SMILESCOC(=O)c1ccc(CN2CCC(NC(C)=O)C2)c(Br)c1
InChIInChI=1S/C15H19BrN2O3/c1-10(19)17-13-5-6-18(9-13)8-12-4-3-11(7-14(12)16)15(20)21-2/h3-4,7,13H,5-6,8-9H2,1-2H3,(H,17,19)
InChIKeyRVZSSLTXDAIRPE-UHFFFAOYSA-N
XLogP1.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(3-acetamidopyrrolidin-1-yl)methyl]-3-bromobenzoate with MolForge

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Related Compounds

methyl 3-bromo-4-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoate
CID 102768100
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
methyl 4-[5-[(3-acetamidopyrrolidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 56905703
N-[1-[(4-carbamothioyl-2-chlorophenyl)methyl]pyrrolidin-3-yl]acetamide
CID 102666341
methyl 4-bromo-3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate
CID 169422597
methyl 3-bromo-4-[(2,6-dimethylpiperidin-1-yl)methyl]benzoate
CID 102766971
methyl 4-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate
CID 169422599
3-bromo-4-[(3-propylpyrrolidin-1-yl)methyl]benzoic acid
CID 102768108

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-acetamidopyrrolidin-1-yl)methyl]-3-bromobenzoate?
The IUPAC name of methyl 4-[(3-acetamidopyrrolidin-1-yl)methyl]-3-bromobenzoate (CID 102768089) is methyl 4-[(3-acetamidopyrrolidin-1-yl)methyl]-3-bromobenzoate.
What is the SMILES notation for methyl 4-[(3-acetamidopyrrolidin-1-yl)methyl]-3-bromobenzoate?
The canonical SMILES for methyl 4-[(3-acetamidopyrrolidin-1-yl)methyl]-3-bromobenzoate is COC(=O)c1ccc(CN2CCC(NC(C)=O)C2)c(Br)c1.
What is the InChIKey of methyl 4-[(3-acetamidopyrrolidin-1-yl)methyl]-3-bromobenzoate?
The InChIKey is RVZSSLTXDAIRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c1-10(19)17-13-5-6-18(9-13)8-12-4-3-11(7-14(12)16)15(20)21-2/h3-4,7,13H,5-6,8-9H2,1-2H3,(H,17,19).
What are the key properties of methyl 4-[(3-acetamidopyrrolidin-1-yl)methyl]-3-bromobenzoate?
methyl 4-[(3-acetamidopyrrolidin-1-yl)methyl]-3-bromobenzoate has a molecular weight of 355.23 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-acetamidopyrrolidin-1-yl)methyl]-3-bromobenzoate is sourced from PubChem (CID 102768089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).