[3-bromo-2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]cyclopentyl]-diphenylphosphane

C24H31BrNOP — CID 58160448

IUPAC[3-bromo-2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]cyclopentyl]-diphenylphosphane
SMILESCOCC1CCCN1CC1C(Br)CCC1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H31BrNOP/c1-27-18-19-9-8-16-26(19)17-22-23(25)14-15-24(22)28(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-7,10-13,19,22-24H,8-9,14-18H2,1H3
InChIKeyVFPGKXYYBUPCKW-UHFFFAOYSA-N
MW460.40 g/mol
LogP4.77
Rot. Bonds7

About [3-bromo-2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]cyclopentyl]-diphenylphosphane

[3-bromo-2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]cyclopentyl]-diphenylphosphane (PubChem CID 58160448) has the molecular formula C24H31BrNOP and a molecular weight of 460.40 g/mol. Its IUPAC name is [3-bromo-2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]cyclopentyl]-diphenylphosphane.

Molecular Properties

Compound Name[3-bromo-2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]cyclopentyl]-diphenylphosphane
PubChem CID58160448
Molecular FormulaC24H31BrNOP
Molecular Weight460.40 g/mol
Exact Mass459.13
IUPAC Name[3-bromo-2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]cyclopentyl]-diphenylphosphane
SMILESCOCC1CCCN1CC1C(Br)CCC1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H31BrNOP/c1-27-18-19-9-8-16-26(19)17-22-23(25)14-15-24(22)28(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-7,10-13,19,22-24H,8-9,14-18H2,1H3
InChIKeyVFPGKXYYBUPCKW-UHFFFAOYSA-N
XLogP4.77
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-bromo-2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]cyclopentyl]-diphenylphosphane?
The IUPAC name of [3-bromo-2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]cyclopentyl]-diphenylphosphane (CID 58160448) is [3-bromo-2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]cyclopentyl]-diphenylphosphane.
What is the SMILES notation for [3-bromo-2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]cyclopentyl]-diphenylphosphane?
The canonical SMILES for [3-bromo-2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]cyclopentyl]-diphenylphosphane is COCC1CCCN1CC1C(Br)CCC1P(c1ccccc1)c1ccccc1.
What is the InChIKey of [3-bromo-2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]cyclopentyl]-diphenylphosphane?
The InChIKey is VFPGKXYYBUPCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrNOP/c1-27-18-19-9-8-16-26(19)17-22-23(25)14-15-24(22)28(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-7,10-13,19,22-24H,8-9,14-18H2,1H3.
What are the key properties of [3-bromo-2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]cyclopentyl]-diphenylphosphane?
[3-bromo-2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]cyclopentyl]-diphenylphosphane has a molecular weight of 460.40 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]cyclopentyl]-diphenylphosphane is sourced from PubChem (CID 58160448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).