(4-bromophenyl)methyl 2-ethylpyrrolidine-2-carboxylate

C14H18BrNO2 — CID 83071204

IUPAC(4-bromophenyl)methyl 2-ethylpyrrolidine-2-carboxylate
SMILESCCC1(C(=O)OCc2ccc(Br)cc2)CCCN1
InChIInChI=1S/C14H18BrNO2/c1-2-14(8-3-9-16-14)13(17)18-10-11-4-6-12(15)7-5-11/h4-7,16H,2-3,8-10H2,1H3
InChIKeyRXLPKIJWMWFSKB-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.02
Rot. Bonds4

About (4-bromophenyl)methyl 2-ethylpyrrolidine-2-carboxylate

(4-bromophenyl)methyl 2-ethylpyrrolidine-2-carboxylate (PubChem CID 83071204) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is (4-bromophenyl)methyl 2-ethylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 2-ethylpyrrolidine-2-carboxylate
PubChem CID83071204
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name(4-bromophenyl)methyl 2-ethylpyrrolidine-2-carboxylate
SMILESCCC1(C(=O)OCc2ccc(Br)cc2)CCCN1
InChIInChI=1S/C14H18BrNO2/c1-2-14(8-3-9-16-14)13(17)18-10-11-4-6-12(15)7-5-11/h4-7,16H,2-3,8-10H2,1H3
InChIKeyRXLPKIJWMWFSKB-UHFFFAOYSA-N
XLogP3.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylate
CID 20786311
benzyl 2-[(E)-but-2-enyl]pyrrolidine-2-carboxylate
CID 139425827
(4-bromothiophen-3-yl)-(2-ethylpyrrolidin-2-yl)methanone
CID 116608267
ethyl 2-benzylpyrrolidine-2-carboxylate
CID 75525875
[2-[(4-bromophenyl)methyl]pyrrolidin-2-yl]-cyclopropylmethanone
CID 69196257
(4-bromophenyl)methyl 2-amino-1-methylcyclopentane-1-carboxylate
CID 82824967
N-[(2-bromophenyl)methyl]-2-ethylpyrrolidine-2-carboxamide
CID 83071908
(2-ethylpyrrolidin-2-yl)-(4-propylphenyl)methanone
CID 116608056
(4-bromophenyl)methyl 2-(1-aminocyclohexyl)acetate
CID 82823923
benzyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylate
CID 153335198
N-(2-bromo-4-cyanophenyl)-2-ethylpyrrolidine-2-carboxamide
CID 83071648
(2-ethylpyrrolidin-2-yl)-phenylmethanone
CID 116608161

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 2-ethylpyrrolidine-2-carboxylate?
The IUPAC name of (4-bromophenyl)methyl 2-ethylpyrrolidine-2-carboxylate (CID 83071204) is (4-bromophenyl)methyl 2-ethylpyrrolidine-2-carboxylate.
What is the SMILES notation for (4-bromophenyl)methyl 2-ethylpyrrolidine-2-carboxylate?
The canonical SMILES for (4-bromophenyl)methyl 2-ethylpyrrolidine-2-carboxylate is CCC1(C(=O)OCc2ccc(Br)cc2)CCCN1.
What is the InChIKey of (4-bromophenyl)methyl 2-ethylpyrrolidine-2-carboxylate?
The InChIKey is RXLPKIJWMWFSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-2-14(8-3-9-16-14)13(17)18-10-11-4-6-12(15)7-5-11/h4-7,16H,2-3,8-10H2,1H3.
What are the key properties of (4-bromophenyl)methyl 2-ethylpyrrolidine-2-carboxylate?
(4-bromophenyl)methyl 2-ethylpyrrolidine-2-carboxylate has a molecular weight of 312.21 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 2-ethylpyrrolidine-2-carboxylate is sourced from PubChem (CID 83071204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).