[3-methoxy-2-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]phenyl]-diphenylphosphane

C28H33N2OP — CID 11224577

IUPAC[3-methoxy-2-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]phenyl]-diphenylphosphane
SMILESCOc1cccc(P(c2ccccc2)c2ccccc2)c1N1CCC[C@@H](N2CCCC2)C1
InChIInChI=1S/C28H33N2OP/c1-31-26-17-10-18-27(28(26)30-21-11-12-23(22-30)29-19-8-9-20-29)32(24-13-4-2-5-14-24)25-15-6-3-7-16-25/h2-7,10,13-18,23H,8-9,11-12,19-22H2,1H3/t23-/m1/s1
InChIKeyIQBXBVQPCUGNDE-HSZRJFAPSA-N
MW444.56 g/mol
LogP4.52
Rot. Bonds6

About [3-methoxy-2-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]phenyl]-diphenylphosphane

[3-methoxy-2-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]phenyl]-diphenylphosphane (PubChem CID 11224577) has the molecular formula C28H33N2OP and a molecular weight of 444.56 g/mol. Its IUPAC name is [3-methoxy-2-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]phenyl]-diphenylphosphane.

Molecular Properties

Compound Name[3-methoxy-2-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]phenyl]-diphenylphosphane
PubChem CID11224577
Molecular FormulaC28H33N2OP
Molecular Weight444.56 g/mol
Exact Mass444.23
IUPAC Name[3-methoxy-2-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]phenyl]-diphenylphosphane
SMILESCOc1cccc(P(c2ccccc2)c2ccccc2)c1N1CCC[C@@H](N2CCCC2)C1
InChIInChI=1S/C28H33N2OP/c1-31-26-17-10-18-27(28(26)30-21-11-12-23(22-30)29-19-8-9-20-29)32(24-13-4-2-5-14-24)25-15-6-3-7-16-25/h2-7,10,13-18,23H,8-9,11-12,19-22H2,1H3/t23-/m1/s1
InChIKeyIQBXBVQPCUGNDE-HSZRJFAPSA-N
XLogP4.52
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-methoxy-2-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]phenyl]-diphenylphosphane?
The IUPAC name of [3-methoxy-2-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]phenyl]-diphenylphosphane (CID 11224577) is [3-methoxy-2-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]phenyl]-diphenylphosphane.
What is the SMILES notation for [3-methoxy-2-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]phenyl]-diphenylphosphane?
The canonical SMILES for [3-methoxy-2-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]phenyl]-diphenylphosphane is COc1cccc(P(c2ccccc2)c2ccccc2)c1N1CCC[C@@H](N2CCCC2)C1.
What is the InChIKey of [3-methoxy-2-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]phenyl]-diphenylphosphane?
The InChIKey is IQBXBVQPCUGNDE-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H33N2OP/c1-31-26-17-10-18-27(28(26)30-21-11-12-23(22-30)29-19-8-9-20-29)32(24-13-4-2-5-14-24)25-15-6-3-7-16-25/h2-7,10,13-18,23H,8-9,11-12,19-22H2,1H3/t23-/m1/s1.
What are the key properties of [3-methoxy-2-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]phenyl]-diphenylphosphane?
[3-methoxy-2-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]phenyl]-diphenylphosphane has a molecular weight of 444.56 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-2-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]phenyl]-diphenylphosphane is sourced from PubChem (CID 11224577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).