methyl (2S)-1-[2-(4-bromophenyl)acetyl]pyrrolidine-2-carboxylate

C14H16BrNO3 — CID 93039628

IUPACmethyl (2S)-1-[2-(4-bromophenyl)acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C14H16BrNO3/c1-19-14(18)12-3-2-8-16(12)13(17)9-10-4-6-11(15)7-5-10/h4-7,12H,2-3,8-9H2,1H3/t12-/m0/s1
InChIKeyAQQVRIOEXRGBEU-LBPRGKRZSA-N
MW326.19 g/mol
LogP2.16
Rot. Bonds3

About methyl (2S)-1-[2-(4-bromophenyl)acetyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[2-(4-bromophenyl)acetyl]pyrrolidine-2-carboxylate (PubChem CID 93039628) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is methyl (2S)-1-[2-(4-bromophenyl)acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[2-(4-bromophenyl)acetyl]pyrrolidine-2-carboxylate
PubChem CID93039628
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Namemethyl (2S)-1-[2-(4-bromophenyl)acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C14H16BrNO3/c1-19-14(18)12-3-2-8-16(12)13(17)9-10-4-6-11(15)7-5-10/h4-7,12H,2-3,8-9H2,1H3/t12-/m0/s1
InChIKeyAQQVRIOEXRGBEU-LBPRGKRZSA-N
XLogP2.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[2-(4-bromophenyl)acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[2-(4-bromophenyl)acetyl]pyrrolidine-2-carboxylate (CID 93039628) is methyl (2S)-1-[2-(4-bromophenyl)acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[2-(4-bromophenyl)acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[2-(4-bromophenyl)acetyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(Br)cc1.
What is the InChIKey of methyl (2S)-1-[2-(4-bromophenyl)acetyl]pyrrolidine-2-carboxylate?
The InChIKey is AQQVRIOEXRGBEU-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-19-14(18)12-3-2-8-16(12)13(17)9-10-4-6-11(15)7-5-10/h4-7,12H,2-3,8-9H2,1H3/t12-/m0/s1.
What are the key properties of methyl (2S)-1-[2-(4-bromophenyl)acetyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[2-(4-bromophenyl)acetyl]pyrrolidine-2-carboxylate has a molecular weight of 326.19 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[2-(4-bromophenyl)acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 93039628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).