methyl 1-(4-bromophenyl)pyrrolidine-3-carboxylate

C12H14BrNO2 — CID 83981693

IUPACmethyl 1-(4-bromophenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(c2ccc(Br)cc2)C1
InChIInChI=1S/C12H14BrNO2/c1-16-12(15)9-6-7-14(8-9)11-4-2-10(13)3-5-11/h2-5,9H,6-8H2,1H3
InChIKeyQGEDHOALXXMEIH-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.45
Rot. Bonds2

About methyl 1-(4-bromophenyl)pyrrolidine-3-carboxylate

methyl 1-(4-bromophenyl)pyrrolidine-3-carboxylate (PubChem CID 83981693) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is methyl 1-(4-bromophenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-bromophenyl)pyrrolidine-3-carboxylate
PubChem CID83981693
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Namemethyl 1-(4-bromophenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(c2ccc(Br)cc2)C1
InChIInChI=1S/C12H14BrNO2/c1-16-12(15)9-6-7-14(8-9)11-4-2-10(13)3-5-11/h2-5,9H,6-8H2,1H3
InChIKeyQGEDHOALXXMEIH-UHFFFAOYSA-N
XLogP2.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 83981204
methyl 1-(2-bromophenyl)pyrrolidine-3-carboxylate
CID 117028374
methyl 1-(4-methoxyphenyl)piperidine-3-carboxylate
CID 117028088
methyl 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carboxylate
CID 78057872
methyl 1-[(4-bromophenyl)methyl]pyrrolidine-3-carboxylate
CID 112730681
methyl (3S)-1-(3-chlorophenyl)pyrrolidine-3-carboxylate
CID 124638264
methyl 1-(4-cyanophenyl)piperidine-3-carboxylate
CID 78920280
methyl 1-(3-acetylphenyl)pyrrolidine-3-carboxylate
CID 117028370
methyl 1-(3-methyl-4-nitrophenyl)pyrrolidine-3-carboxylate
CID 112731130
methyl (3R)-1-(2-fluoro-4-pyridinyl)pyrrolidine-3-carboxylate
CID 129497903
(3R)-1-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 28875717
methyl (3S)-1-(5-bromo-6-fluoro-2-pyridinyl)pyrrolidine-3-carboxylate
CID 154635467

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-bromophenyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(4-bromophenyl)pyrrolidine-3-carboxylate (CID 83981693) is methyl 1-(4-bromophenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-bromophenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(4-bromophenyl)pyrrolidine-3-carboxylate is COC(=O)C1CCN(c2ccc(Br)cc2)C1.
What is the InChIKey of methyl 1-(4-bromophenyl)pyrrolidine-3-carboxylate?
The InChIKey is QGEDHOALXXMEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-16-12(15)9-6-7-14(8-9)11-4-2-10(13)3-5-11/h2-5,9H,6-8H2,1H3.
What are the key properties of methyl 1-(4-bromophenyl)pyrrolidine-3-carboxylate?
methyl 1-(4-bromophenyl)pyrrolidine-3-carboxylate has a molecular weight of 284.15 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-bromophenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 83981693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).