methyl 2-(2-bromophenyl)-3-pyrrolidin-1-ylpropanoate

C14H18BrNO2 — CID 117244222

IUPACmethyl 2-(2-bromophenyl)-3-pyrrolidin-1-ylpropanoate
SMILESCOC(=O)C(CN1CCCC1)c1ccccc1Br
InChIInChI=1S/C14H18BrNO2/c1-18-14(17)12(10-16-8-4-5-9-16)11-6-2-3-7-13(11)15/h2-3,6-7,12H,4-5,8-10H2,1H3
InChIKeyRUPNIJCSJNGUSB-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.80
Rot. Bonds4

About methyl 2-(2-bromophenyl)-3-pyrrolidin-1-ylpropanoate

methyl 2-(2-bromophenyl)-3-pyrrolidin-1-ylpropanoate (PubChem CID 117244222) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is methyl 2-(2-bromophenyl)-3-pyrrolidin-1-ylpropanoate.

Molecular Properties

Compound Namemethyl 2-(2-bromophenyl)-3-pyrrolidin-1-ylpropanoate
PubChem CID117244222
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Namemethyl 2-(2-bromophenyl)-3-pyrrolidin-1-ylpropanoate
SMILESCOC(=O)C(CN1CCCC1)c1ccccc1Br
InChIInChI=1S/C14H18BrNO2/c1-18-14(17)12(10-16-8-4-5-9-16)11-6-2-3-7-13(11)15/h2-3,6-7,12H,4-5,8-10H2,1H3
InChIKeyRUPNIJCSJNGUSB-UHFFFAOYSA-N
XLogP2.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(2-bromophenyl)-2-pyrrolidin-1-ylacetate
CID 116860558
methyl 2-(4-fluorophenyl)-3-pyrrolidin-1-ylpropanoate
CID 117245099
methyl 2-(2-fluorophenyl)-3-morpholin-4-ylpropanoate
CID 117244261
methyl 3-(azepan-1-yl)-2-(3-chlorophenyl)propanoate
CID 117243277
methyl 3-piperidin-1-yl-2-pyridin-3-ylpropanoate
CID 117241306
methyl 3-[4-(hydroxymethyl)piperidin-1-yl]-2-phenylpropanoate
CID 64567065
3-(azepan-1-yl)-2-(2-methylphenyl)propanoic acid
CID 117244237
ethyl (2S)-2-(2-bromophenyl)-2-piperidin-1-ylacetate
CID 97355525
methyl (2R)-2-(2-bromophenyl)-3-(2,4-dichlorophenyl)propanoate
CID 125467743
methyl 3-(3-methoxypiperidin-1-yl)-2-phenylpropanoate
CID 102959585
1-piperidin-1-ylpropan-2-yl 2-bromobenzoate
CID 2912544
methyl 3-(azepan-1-yl)-2-bromopropanoate
CID 81099899

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromophenyl)-3-pyrrolidin-1-ylpropanoate?
The IUPAC name of methyl 2-(2-bromophenyl)-3-pyrrolidin-1-ylpropanoate (CID 117244222) is methyl 2-(2-bromophenyl)-3-pyrrolidin-1-ylpropanoate.
What is the SMILES notation for methyl 2-(2-bromophenyl)-3-pyrrolidin-1-ylpropanoate?
The canonical SMILES for methyl 2-(2-bromophenyl)-3-pyrrolidin-1-ylpropanoate is COC(=O)C(CN1CCCC1)c1ccccc1Br.
What is the InChIKey of methyl 2-(2-bromophenyl)-3-pyrrolidin-1-ylpropanoate?
The InChIKey is RUPNIJCSJNGUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-18-14(17)12(10-16-8-4-5-9-16)11-6-2-3-7-13(11)15/h2-3,6-7,12H,4-5,8-10H2,1H3.
What are the key properties of methyl 2-(2-bromophenyl)-3-pyrrolidin-1-ylpropanoate?
methyl 2-(2-bromophenyl)-3-pyrrolidin-1-ylpropanoate has a molecular weight of 312.21 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromophenyl)-3-pyrrolidin-1-ylpropanoate is sourced from PubChem (CID 117244222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).