methyl 3-bromo-4-[[2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoate

C15H19BrN2O3 — CID 102767290

IUPACmethyl 3-bromo-4-[[2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoate
SMILESCNC(=O)C1CCCN1Cc1ccc(C(=O)OC)cc1Br
InChIInChI=1S/C15H19BrN2O3/c1-17-14(19)13-4-3-7-18(13)9-11-6-5-10(8-12(11)16)15(20)21-2/h5-6,8,13H,3-4,7,9H2,1-2H3,(H,17,19)
InChIKeyDPHRZKCFOHFPAT-UHFFFAOYSA-N
MW355.23 g/mol
LogP1.95
Rot. Bonds4

About methyl 3-bromo-4-[[2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoate

methyl 3-bromo-4-[[2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoate (PubChem CID 102767290) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is methyl 3-bromo-4-[[2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[[2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoate
PubChem CID102767290
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Namemethyl 3-bromo-4-[[2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoate
SMILESCNC(=O)C1CCCN1Cc1ccc(C(=O)OC)cc1Br
InChIInChI=1S/C15H19BrN2O3/c1-17-14(19)13-4-3-7-18(13)9-11-6-5-10(8-12(11)16)15(20)21-2/h5-6,8,13H,3-4,7,9H2,1-2H3,(H,17,19)
InChIKeyDPHRZKCFOHFPAT-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 3-bromo-4-[[2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-3-bromobenzoate
CID 102767828
methyl 3-bromo-4-[(3-methylpiperidin-1-yl)methyl]benzoate
CID 102766941
methyl 3-bromo-4-[(2,6-dimethylpiperidin-1-yl)methyl]benzoate
CID 102766971
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-[(4,4-dimethylpiperidin-1-yl)methyl]benzoate
CID 102767604
1-[(2-amino-4-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 64770558
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 102765978
methyl 3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzoate
CID 102767879
methyl 3-bromo-4-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoate
CID 102768100
1-[(2-hydroxyphenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 82978861
1-[(5-bromothiophen-2-yl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 47424733

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[[2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[[2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoate (CID 102767290) is methyl 3-bromo-4-[[2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[[2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[[2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoate is CNC(=O)C1CCCN1Cc1ccc(C(=O)OC)cc1Br.
What is the InChIKey of methyl 3-bromo-4-[[2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoate?
The InChIKey is DPHRZKCFOHFPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c1-17-14(19)13-4-3-7-18(13)9-11-6-5-10(8-12(11)16)15(20)21-2/h5-6,8,13H,3-4,7,9H2,1-2H3,(H,17,19).
What are the key properties of methyl 3-bromo-4-[[2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoate?
methyl 3-bromo-4-[[2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoate 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 3-bromo-4-[[2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 102767290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).