(5S)-1-dicyclohexylphosphanyl-5-(dicyclohexylphosphanyloxymethyl)pyrrolidin-2-one

C29H51NO2P2 — CID 11051073

IUPAC(5S)-1-dicyclohexylphosphanyl-5-(dicyclohexylphosphanyloxymethyl)pyrrolidin-2-one
SMILESO=C1CC[C@@H](COP(C2CCCCC2)C2CCCCC2)N1P(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C29H51NO2P2/c31-29-22-21-24(23-32-34(27-17-9-3-10-18-27)28-19-11-4-12-20-28)30(29)33(25-13-5-1-6-14-25)26-15-7-2-8-16-26/h24-28H,1-23H2/t24-/m0/s1
InChIKeySYBAEBZGVRMKHX-DEOSSOPVSA-N
MW507.68 g/mol
LogP9.12
Rot. Bonds8

About (5S)-1-dicyclohexylphosphanyl-5-(dicyclohexylphosphanyloxymethyl)pyrrolidin-2-one

(5S)-1-dicyclohexylphosphanyl-5-(dicyclohexylphosphanyloxymethyl)pyrrolidin-2-one (PubChem CID 11051073) has the molecular formula C29H51NO2P2 and a molecular weight of 507.68 g/mol. Its IUPAC name is (5S)-1-dicyclohexylphosphanyl-5-(dicyclohexylphosphanyloxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-dicyclohexylphosphanyl-5-(dicyclohexylphosphanyloxymethyl)pyrrolidin-2-one
PubChem CID11051073
Molecular FormulaC29H51NO2P2
Molecular Weight507.68 g/mol
Exact Mass507.34
IUPAC Name(5S)-1-dicyclohexylphosphanyl-5-(dicyclohexylphosphanyloxymethyl)pyrrolidin-2-one
SMILESO=C1CC[C@@H](COP(C2CCCCC2)C2CCCCC2)N1P(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C29H51NO2P2/c31-29-22-21-24(23-32-34(27-17-9-3-10-18-27)28-19-11-4-12-20-28)30(29)33(25-13-5-1-6-14-25)26-15-7-2-8-16-26/h24-28H,1-23H2/t24-/m0/s1
InChIKeySYBAEBZGVRMKHX-DEOSSOPVSA-N
XLogP9.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.68
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-dicyclohexylphosphanyl-5-(dicyclohexylphosphanyloxymethyl)pyrrolidin-2-one?
The IUPAC name of (5S)-1-dicyclohexylphosphanyl-5-(dicyclohexylphosphanyloxymethyl)pyrrolidin-2-one (CID 11051073) is (5S)-1-dicyclohexylphosphanyl-5-(dicyclohexylphosphanyloxymethyl)pyrrolidin-2-one.
What is the SMILES notation for (5S)-1-dicyclohexylphosphanyl-5-(dicyclohexylphosphanyloxymethyl)pyrrolidin-2-one?
The canonical SMILES for (5S)-1-dicyclohexylphosphanyl-5-(dicyclohexylphosphanyloxymethyl)pyrrolidin-2-one is O=C1CC[C@@H](COP(C2CCCCC2)C2CCCCC2)N1P(C1CCCCC1)C1CCCCC1.
What is the InChIKey of (5S)-1-dicyclohexylphosphanyl-5-(dicyclohexylphosphanyloxymethyl)pyrrolidin-2-one?
The InChIKey is SYBAEBZGVRMKHX-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H51NO2P2/c31-29-22-21-24(23-32-34(27-17-9-3-10-18-27)28-19-11-4-12-20-28)30(29)33(25-13-5-1-6-14-25)26-15-7-2-8-16-26/h24-28H,1-23H2/t24-/m0/s1.
What are the key properties of (5S)-1-dicyclohexylphosphanyl-5-(dicyclohexylphosphanyloxymethyl)pyrrolidin-2-one?
(5S)-1-dicyclohexylphosphanyl-5-(dicyclohexylphosphanyloxymethyl)pyrrolidin-2-one has a molecular weight of 507.68 g/mol, XLogP of 9.12, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-dicyclohexylphosphanyl-5-(dicyclohexylphosphanyloxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 11051073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).