benzyl formate;2-bromo-1-[(3R,4S)-4-ethylpyrrolidin-3-yl]ethanone

C16H22BrNO3 — CID 175158622

IUPACbenzyl formate;2-bromo-1-[(3R,4S)-4-ethylpyrrolidin-3-yl]ethanone
SMILESCC[C@@H]1CNC[C@@H]1C(=O)CBr.O=COCc1ccccc1
InChIInChI=1S/C8H14BrNO.C8H8O2/c1-2-6-4-10-5-7(6)8(11)3-9;9-7-10-6-8-4-2-1-3-5-8/h6-7,10H,2-5H2,1H3;1-5,7H,6H2/t6-,7+;/m1./s1
InChIKeyNGJAVDZYODDOIB-HHQFNNIRSA-N
MW356.26 g/mol
LogP2.56
Rot. Bonds6

About benzyl formate;2-bromo-1-[(3R,4S)-4-ethylpyrrolidin-3-yl]ethanone

benzyl formate;2-bromo-1-[(3R,4S)-4-ethylpyrrolidin-3-yl]ethanone (PubChem CID 175158622) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is benzyl formate;2-bromo-1-[(3R,4S)-4-ethylpyrrolidin-3-yl]ethanone.

Molecular Properties

Compound Namebenzyl formate;2-bromo-1-[(3R,4S)-4-ethylpyrrolidin-3-yl]ethanone
PubChem CID175158622
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Namebenzyl formate;2-bromo-1-[(3R,4S)-4-ethylpyrrolidin-3-yl]ethanone
SMILESCC[C@@H]1CNC[C@@H]1C(=O)CBr.O=COCc1ccccc1
InChIInChI=1S/C8H14BrNO.C8H8O2/c1-2-6-4-10-5-7(6)8(11)3-9;9-7-10-6-8-4-2-1-3-5-8/h6-7,10H,2-5H2,1H3;1-5,7H,6H2/t6-,7+;/m1./s1
InChIKeyNGJAVDZYODDOIB-HHQFNNIRSA-N
XLogP2.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-4-ethylpyrrolidine-3-carboxylic acid
CID 58977392
benzyl formate;(3R,4R)-4-fluoropyrrolidin-3-amine
CID 174927682
benzyl formate;2-methylazetidine
CID 159394402
benzyl formate;(6S)-6-methylpiperazin-2-one
CID 174951053
benzyl formate;tert-butyl N-[(3S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
CID 174724044
benzyl formate;tert-butyl N-(4-hydroxypyrrolidin-3-yl)carbamate
CID 158392028
4-[(4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 84684805
[[3-(2-bromoacetyl)-4-ethylpyrrolidin-1-yl]-phenylmethyl] formate
CID 175158638
4-(2-oxo-2-phenylmethoxyethyl)piperidine-3-carboxylic acid
CID 174621370
(3R,4R)-4-(2-phenylethyl)pyrrolidine-3-carboxylic acid
CID 57367804
benzyl formate;pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
CID 174582130
bromomethylbenzene;ethyl formate
CID 160682480

Frequently Asked Questions

What is the IUPAC name of benzyl formate;2-bromo-1-[(3R,4S)-4-ethylpyrrolidin-3-yl]ethanone?
The IUPAC name of benzyl formate;2-bromo-1-[(3R,4S)-4-ethylpyrrolidin-3-yl]ethanone (CID 175158622) is benzyl formate;2-bromo-1-[(3R,4S)-4-ethylpyrrolidin-3-yl]ethanone.
What is the SMILES notation for benzyl formate;2-bromo-1-[(3R,4S)-4-ethylpyrrolidin-3-yl]ethanone?
The canonical SMILES for benzyl formate;2-bromo-1-[(3R,4S)-4-ethylpyrrolidin-3-yl]ethanone is CC[C@@H]1CNC[C@@H]1C(=O)CBr.O=COCc1ccccc1.
What is the InChIKey of benzyl formate;2-bromo-1-[(3R,4S)-4-ethylpyrrolidin-3-yl]ethanone?
The InChIKey is NGJAVDZYODDOIB-HHQFNNIRSA-N. The full InChI is InChI=1S/C8H14BrNO.C8H8O2/c1-2-6-4-10-5-7(6)8(11)3-9;9-7-10-6-8-4-2-1-3-5-8/h6-7,10H,2-5H2,1H3;1-5,7H,6H2/t6-,7+;/m1./s1.
What are the key properties of benzyl formate;2-bromo-1-[(3R,4S)-4-ethylpyrrolidin-3-yl]ethanone?
benzyl formate;2-bromo-1-[(3R,4S)-4-ethylpyrrolidin-3-yl]ethanone has a molecular weight of 356.26 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl formate;2-bromo-1-[(3R,4S)-4-ethylpyrrolidin-3-yl]ethanone is sourced from PubChem (CID 175158622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).