methyl 4-[(4-bromophenyl)methoxy]-2-methylpyrrolidine-2-carboxylate

C14H18BrNO3 — CID 21301004

IUPACmethyl 4-[(4-bromophenyl)methoxy]-2-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1(C)CC(OCc2ccc(Br)cc2)CN1
InChIInChI=1S/C14H18BrNO3/c1-14(13(17)18-2)7-12(8-16-14)19-9-10-3-5-11(15)6-4-10/h3-6,12,16H,7-9H2,1-2H3
InChIKeyXTNUYOQSNZCHFR-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.26
Rot. Bonds4

About methyl 4-[(4-bromophenyl)methoxy]-2-methylpyrrolidine-2-carboxylate

methyl 4-[(4-bromophenyl)methoxy]-2-methylpyrrolidine-2-carboxylate (PubChem CID 21301004) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is methyl 4-[(4-bromophenyl)methoxy]-2-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-bromophenyl)methoxy]-2-methylpyrrolidine-2-carboxylate
PubChem CID21301004
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Namemethyl 4-[(4-bromophenyl)methoxy]-2-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1(C)CC(OCc2ccc(Br)cc2)CN1
InChIInChI=1S/C14H18BrNO3/c1-14(13(17)18-2)7-12(8-16-14)19-9-10-3-5-11(15)6-4-10/h3-6,12,16H,7-9H2,1-2H3
InChIKeyXTNUYOQSNZCHFR-UHFFFAOYSA-N
XLogP2.26
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-bromophenyl)methoxy]-2-methylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-[(4-bromophenyl)methoxy]-2-methylpyrrolidine-2-carboxylate (CID 21301004) is methyl 4-[(4-bromophenyl)methoxy]-2-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-[(4-bromophenyl)methoxy]-2-methylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-[(4-bromophenyl)methoxy]-2-methylpyrrolidine-2-carboxylate is COC(=O)C1(C)CC(OCc2ccc(Br)cc2)CN1.
What is the InChIKey of methyl 4-[(4-bromophenyl)methoxy]-2-methylpyrrolidine-2-carboxylate?
The InChIKey is XTNUYOQSNZCHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-14(13(17)18-2)7-12(8-16-14)19-9-10-3-5-11(15)6-4-10/h3-6,12,16H,7-9H2,1-2H3.
What are the key properties of methyl 4-[(4-bromophenyl)methoxy]-2-methylpyrrolidine-2-carboxylate?
methyl 4-[(4-bromophenyl)methoxy]-2-methylpyrrolidine-2-carboxylate has a molecular weight of 328.21 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-bromophenyl)methoxy]-2-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 21301004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).