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

C28H33N2OP — CID 11201627

IUPAC[3-methoxy-2-[(3S)-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-/m0/s1
InChIKeyIQBXBVQPCUGNDE-QHCPKHFHSA-N
MW444.56 g/mol
LogP4.52
Rot. Bonds6

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

[3-methoxy-2-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]phenyl]-diphenylphosphane (PubChem CID 11201627) has the molecular formula C28H33N2OP and a molecular weight of 444.56 g/mol. Its IUPAC name is [3-methoxy-2-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]phenyl]-diphenylphosphane.

Molecular Properties

Compound Name[3-methoxy-2-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]phenyl]-diphenylphosphane
PubChem CID11201627
Molecular FormulaC28H33N2OP
Molecular Weight444.56 g/mol
Exact Mass444.23
IUPAC Name[3-methoxy-2-[(3S)-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-/m0/s1
InChIKeyIQBXBVQPCUGNDE-QHCPKHFHSA-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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Related Compounds

[3-methoxy-2-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]phenyl]-diphenylphosphane
CID 11224577
2-(2-methoxyphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79930320
[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-3-methoxyphenyl]-diphenylphosphane
CID 11260654
1-[(3R)-1-cyclobutylpiperidin-3-yl]-4-(2-methoxyphenyl)piperazine
CID 92709243
2-[[(2S)-1-(2-diphenylphosphanyl-6-methoxyphenyl)pyrrolidin-2-yl]methyl-ethylamino]ethanol
CID 11431168
2-diphenylphosphanyl-6-methoxyphenol
CID 58759318
2-(4-fluoro-2-methoxyphenyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79926321
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-methylaniline
CID 115550494
1-(2-methoxyphenyl)-4-[(3R)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]piperazine
CID 28786689
2-[(2-methoxyphenyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929865
1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]ethanone
CID 24719056
1-[1-(4,5-dimethoxy-2-nitrophenyl)piperidin-3-yl]azepane
CID 133454460

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-2-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]phenyl]-diphenylphosphane?
The IUPAC name of [3-methoxy-2-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]phenyl]-diphenylphosphane (CID 11201627) is [3-methoxy-2-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]phenyl]-diphenylphosphane.
What is the SMILES notation for [3-methoxy-2-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]phenyl]-diphenylphosphane?
The canonical SMILES for [3-methoxy-2-[(3S)-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-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]phenyl]-diphenylphosphane?
The InChIKey is IQBXBVQPCUGNDE-QHCPKHFHSA-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-/m0/s1.
What are the key properties of [3-methoxy-2-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]phenyl]-diphenylphosphane?
[3-methoxy-2-[(3S)-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-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]phenyl]-diphenylphosphane is sourced from PubChem (CID 11201627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).