[[3-(2-bromoacetyl)-4-ethylpyrrolidin-1-yl]-phenylmethyl] formate

C16H20BrNO3 — CID 175158638

IUPAC[[3-(2-bromoacetyl)-4-ethylpyrrolidin-1-yl]-phenylmethyl] formate
SMILESCCC1CN(C(OC=O)c2ccccc2)CC1C(=O)CBr
InChIInChI=1S/C16H20BrNO3/c1-2-12-9-18(10-14(12)15(20)8-17)16(21-11-19)13-6-4-3-5-7-13/h3-7,11-12,14,16H,2,8-10H2,1H3
InChIKeyIWSDRNSBJQNYGN-UHFFFAOYSA-N
MW354.24 g/mol
LogP2.78
Rot. Bonds7

About [[3-(2-bromoacetyl)-4-ethylpyrrolidin-1-yl]-phenylmethyl] formate

[[3-(2-bromoacetyl)-4-ethylpyrrolidin-1-yl]-phenylmethyl] formate (PubChem CID 175158638) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is [[3-(2-bromoacetyl)-4-ethylpyrrolidin-1-yl]-phenylmethyl] formate.

Molecular Properties

Compound Name[[3-(2-bromoacetyl)-4-ethylpyrrolidin-1-yl]-phenylmethyl] formate
PubChem CID175158638
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Name[[3-(2-bromoacetyl)-4-ethylpyrrolidin-1-yl]-phenylmethyl] formate
SMILESCCC1CN(C(OC=O)c2ccccc2)CC1C(=O)CBr
InChIInChI=1S/C16H20BrNO3/c1-2-12-9-18(10-14(12)15(20)8-17)16(21-11-19)13-6-4-3-5-7-13/h3-7,11-12,14,16H,2,8-10H2,1H3
InChIKeyIWSDRNSBJQNYGN-UHFFFAOYSA-N
XLogP2.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 52.78
H-Bond Donors ≤ 50
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

[(3-carbonofluoridoylpiperidin-1-yl)-phenylmethyl] formate
CID 174926147
[phenyl(piperidin-1-yl)methyl] formate;dihydrochloride
CID 174693585
[(3-oxopiperazin-1-yl)-phenylmethyl] formate
CID 174438417
(3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 89439878
(3-chloro-2-oxo-1-phenylpropyl) formate
CID 173431233
1-phenylpentyl formate
CID 54289292
[[4-[4-(2-chloroethoxy)phenyl]piperidin-1-yl]-phenylmethyl] formate
CID 174978163
(3R,4S)-4-ethyl-1-phenacylpyrrolidine-3-carboxylic acid
CID 134296061
2-phenyl-2-(3-propylazetidin-1-yl)acetic acid
CID 79687022
1-phenylheptyl formate
CID 174746901
1-phenyldodecyl formate
CID 91598065
1-phenylnonyl formate
CID 174585088

Frequently Asked Questions

What is the IUPAC name of [[3-(2-bromoacetyl)-4-ethylpyrrolidin-1-yl]-phenylmethyl] formate?
The IUPAC name of [[3-(2-bromoacetyl)-4-ethylpyrrolidin-1-yl]-phenylmethyl] formate (CID 175158638) is [[3-(2-bromoacetyl)-4-ethylpyrrolidin-1-yl]-phenylmethyl] formate.
What is the SMILES notation for [[3-(2-bromoacetyl)-4-ethylpyrrolidin-1-yl]-phenylmethyl] formate?
The canonical SMILES for [[3-(2-bromoacetyl)-4-ethylpyrrolidin-1-yl]-phenylmethyl] formate is CCC1CN(C(OC=O)c2ccccc2)CC1C(=O)CBr.
What is the InChIKey of [[3-(2-bromoacetyl)-4-ethylpyrrolidin-1-yl]-phenylmethyl] formate?
The InChIKey is IWSDRNSBJQNYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-2-12-9-18(10-14(12)15(20)8-17)16(21-11-19)13-6-4-3-5-7-13/h3-7,11-12,14,16H,2,8-10H2,1H3.
What are the key properties of [[3-(2-bromoacetyl)-4-ethylpyrrolidin-1-yl]-phenylmethyl] formate?
[[3-(2-bromoacetyl)-4-ethylpyrrolidin-1-yl]-phenylmethyl] formate has a molecular weight of 354.24 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(2-bromoacetyl)-4-ethylpyrrolidin-1-yl]-phenylmethyl] formate is sourced from PubChem (CID 175158638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).