methyl 2-(2-bromophenyl)-2-pyrrolidin-1-ylacetate

C13H16BrNO2 — CID 116860558

IUPACmethyl 2-(2-bromophenyl)-2-pyrrolidin-1-ylacetate
SMILESCOC(=O)C(c1ccccc1Br)N1CCCC1
InChIInChI=1S/C13H16BrNO2/c1-17-13(16)12(15-8-4-5-9-15)10-6-2-3-7-11(10)14/h2-3,6-7,12H,4-5,8-9H2,1H3
InChIKeyPQSOHSJQJCEODN-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.76
Rot. Bonds3

About methyl 2-(2-bromophenyl)-2-pyrrolidin-1-ylacetate

methyl 2-(2-bromophenyl)-2-pyrrolidin-1-ylacetate (PubChem CID 116860558) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is methyl 2-(2-bromophenyl)-2-pyrrolidin-1-ylacetate.

Molecular Properties

Compound Namemethyl 2-(2-bromophenyl)-2-pyrrolidin-1-ylacetate
PubChem CID116860558
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Namemethyl 2-(2-bromophenyl)-2-pyrrolidin-1-ylacetate
SMILESCOC(=O)C(c1ccccc1Br)N1CCCC1
InChIInChI=1S/C13H16BrNO2/c1-17-13(16)12(15-8-4-5-9-15)10-6-2-3-7-11(10)14/h2-3,6-7,12H,4-5,8-9H2,1H3
InChIKeyPQSOHSJQJCEODN-UHFFFAOYSA-N
XLogP2.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2S)-2-(2-bromophenyl)-2-piperidin-1-ylacetate
CID 97355525
methyl 2-phenyl-2-piperidin-1-ylacetate
CID 12957460
methyl 2-(2-bromophenyl)-3-pyrrolidin-1-ylpropanoate
CID 117244222
methyl 2-(3-bromophenyl)-2-piperidin-1-ylacetate
CID 116860463
methyl 2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 66158233
methyl 2-(2,4-difluorophenyl)-2-piperidin-1-ylacetate
CID 116860455
methyl 2-naphthalen-2-yl-2-pyrrolidin-1-ylacetate
CID 116860560
ethyl 3-(2-bromophenyl)-3-piperidin-1-ylpropanoate
CID 64539908
methyl 2-(2-chlorophenyl)-2-(4-sulfanylpiperidin-1-yl)acetate;hydrochloride
CID 23000853
methyl 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(2-chlorophenyl)acetate
CID 55508704
(2E)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid
CID 144607080
methyl 2-(2-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetate
CID 42891094

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromophenyl)-2-pyrrolidin-1-ylacetate?
The IUPAC name of methyl 2-(2-bromophenyl)-2-pyrrolidin-1-ylacetate (CID 116860558) is methyl 2-(2-bromophenyl)-2-pyrrolidin-1-ylacetate.
What is the SMILES notation for methyl 2-(2-bromophenyl)-2-pyrrolidin-1-ylacetate?
The canonical SMILES for methyl 2-(2-bromophenyl)-2-pyrrolidin-1-ylacetate is COC(=O)C(c1ccccc1Br)N1CCCC1.
What is the InChIKey of methyl 2-(2-bromophenyl)-2-pyrrolidin-1-ylacetate?
The InChIKey is PQSOHSJQJCEODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-17-13(16)12(15-8-4-5-9-15)10-6-2-3-7-11(10)14/h2-3,6-7,12H,4-5,8-9H2,1H3.
What are the key properties of methyl 2-(2-bromophenyl)-2-pyrrolidin-1-ylacetate?
methyl 2-(2-bromophenyl)-2-pyrrolidin-1-ylacetate has a molecular weight of 298.18 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromophenyl)-2-pyrrolidin-1-ylacetate is sourced from PubChem (CID 116860558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).