[(2S)-1-methylpyrrolidin-2-yl]methyl 4-bromobenzoate

C13H16BrNO2 — CID 73347340

IUPAC[(2S)-1-methylpyrrolidin-2-yl]methyl 4-bromobenzoate
SMILESCN1CCC[C@H]1COC(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO2/c1-15-8-2-3-12(15)9-17-13(16)10-4-6-11(14)7-5-10/h4-7,12H,2-3,8-9H2,1H3/t12-/m0/s1
InChIKeySFSMPEDWDOLQDX-LBPRGKRZSA-N
MW298.18 g/mol
LogP2.70
Rot. Bonds3

About [(2S)-1-methylpyrrolidin-2-yl]methyl 4-bromobenzoate

[(2S)-1-methylpyrrolidin-2-yl]methyl 4-bromobenzoate (PubChem CID 73347340) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is [(2S)-1-methylpyrrolidin-2-yl]methyl 4-bromobenzoate.

Molecular Properties

Compound Name[(2S)-1-methylpyrrolidin-2-yl]methyl 4-bromobenzoate
PubChem CID73347340
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name[(2S)-1-methylpyrrolidin-2-yl]methyl 4-bromobenzoate
SMILESCN1CCC[C@H]1COC(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO2/c1-15-8-2-3-12(15)9-17-13(16)10-4-6-11(14)7-5-10/h4-7,12H,2-3,8-9H2,1H3/t12-/m0/s1
InChIKeySFSMPEDWDOLQDX-LBPRGKRZSA-N
XLogP2.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-methylpyrrolidin-2-yl]methyl 4-bromobenzoate?
The IUPAC name of [(2S)-1-methylpyrrolidin-2-yl]methyl 4-bromobenzoate (CID 73347340) is [(2S)-1-methylpyrrolidin-2-yl]methyl 4-bromobenzoate.
What is the SMILES notation for [(2S)-1-methylpyrrolidin-2-yl]methyl 4-bromobenzoate?
The canonical SMILES for [(2S)-1-methylpyrrolidin-2-yl]methyl 4-bromobenzoate is CN1CCC[C@H]1COC(=O)c1ccc(Br)cc1.
What is the InChIKey of [(2S)-1-methylpyrrolidin-2-yl]methyl 4-bromobenzoate?
The InChIKey is SFSMPEDWDOLQDX-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-15-8-2-3-12(15)9-17-13(16)10-4-6-11(14)7-5-10/h4-7,12H,2-3,8-9H2,1H3/t12-/m0/s1.
What are the key properties of [(2S)-1-methylpyrrolidin-2-yl]methyl 4-bromobenzoate?
[(2S)-1-methylpyrrolidin-2-yl]methyl 4-bromobenzoate has a molecular weight of 298.18 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-methylpyrrolidin-2-yl]methyl 4-bromobenzoate is sourced from PubChem (CID 73347340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).