(2S)-1-[(2-bromocyclopenta-2,4-dien-1-yl)methyl]-2-(methoxymethyl)pyrrolidine

C12H18BrNO — CID 70940823

IUPAC(2S)-1-[(2-bromocyclopenta-2,4-dien-1-yl)methyl]-2-(methoxymethyl)pyrrolidine
SMILESCOC[C@@H]1CCCN1CC1C=CC=C1Br
InChIInChI=1S/C12H18BrNO/c1-15-9-11-5-3-7-14(11)8-10-4-2-6-12(10)13/h2,4,6,10-11H,3,5,7-9H2,1H3/t10?,11-/m0/s1
InChIKeyUSGJANFSQDTZDK-DTIOYNMSSA-N
MW272.19 g/mol
LogP2.56
Rot. Bonds4

About (2S)-1-[(2-bromocyclopenta-2,4-dien-1-yl)methyl]-2-(methoxymethyl)pyrrolidine

(2S)-1-[(2-bromocyclopenta-2,4-dien-1-yl)methyl]-2-(methoxymethyl)pyrrolidine (PubChem CID 70940823) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is (2S)-1-[(2-bromocyclopenta-2,4-dien-1-yl)methyl]-2-(methoxymethyl)pyrrolidine.

Molecular Properties

Compound Name(2S)-1-[(2-bromocyclopenta-2,4-dien-1-yl)methyl]-2-(methoxymethyl)pyrrolidine
PubChem CID70940823
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC Name(2S)-1-[(2-bromocyclopenta-2,4-dien-1-yl)methyl]-2-(methoxymethyl)pyrrolidine
SMILESCOC[C@@H]1CCCN1CC1C=CC=C1Br
InChIInChI=1S/C12H18BrNO/c1-15-9-11-5-3-7-14(11)8-10-4-2-6-12(10)13/h2,4,6,10-11H,3,5,7-9H2,1H3/t10?,11-/m0/s1
InChIKeyUSGJANFSQDTZDK-DTIOYNMSSA-N
XLogP2.56
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2-bromocyclopenta-2,4-dien-1-yl)methyl]-2-(methoxymethyl)pyrrolidine?
The IUPAC name of (2S)-1-[(2-bromocyclopenta-2,4-dien-1-yl)methyl]-2-(methoxymethyl)pyrrolidine (CID 70940823) is (2S)-1-[(2-bromocyclopenta-2,4-dien-1-yl)methyl]-2-(methoxymethyl)pyrrolidine.
What is the SMILES notation for (2S)-1-[(2-bromocyclopenta-2,4-dien-1-yl)methyl]-2-(methoxymethyl)pyrrolidine?
The canonical SMILES for (2S)-1-[(2-bromocyclopenta-2,4-dien-1-yl)methyl]-2-(methoxymethyl)pyrrolidine is COC[C@@H]1CCCN1CC1C=CC=C1Br.
What is the InChIKey of (2S)-1-[(2-bromocyclopenta-2,4-dien-1-yl)methyl]-2-(methoxymethyl)pyrrolidine?
The InChIKey is USGJANFSQDTZDK-DTIOYNMSSA-N. The full InChI is InChI=1S/C12H18BrNO/c1-15-9-11-5-3-7-14(11)8-10-4-2-6-12(10)13/h2,4,6,10-11H,3,5,7-9H2,1H3/t10?,11-/m0/s1.
What are the key properties of (2S)-1-[(2-bromocyclopenta-2,4-dien-1-yl)methyl]-2-(methoxymethyl)pyrrolidine?
(2S)-1-[(2-bromocyclopenta-2,4-dien-1-yl)methyl]-2-(methoxymethyl)pyrrolidine has a molecular weight of 272.19 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2-bromocyclopenta-2,4-dien-1-yl)methyl]-2-(methoxymethyl)pyrrolidine is sourced from PubChem (CID 70940823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).