2-[[(1S,2S,3S,4R)-2,3-bis(diphenylphosphanyl)-7-bicyclo[2.2.1]heptanyl]oxy]-N,N-diethylethanamine

C37H43NOP2 — CID 11813887

IUPAC2-[[(1S,2S,3S,4R)-2,3-bis(diphenylphosphanyl)-7-bicyclo[2.2.1]heptanyl]oxy]-N,N-diethylethanamine
SMILESCCN(CC)CCOC1[C@H]2CC[C@@H]1[C@H](P(c1ccccc1)c1ccccc1)[C@H]2P(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H43NOP2/c1-3-38(4-2)27-28-39-35-33-25-26-34(35)37(41(31-21-13-7-14-22-31)32-23-15-8-16-24-32)36(33)40(29-17-9-5-10-18-29)30-19-11-6-12-20-30/h5-24,33-37H,3-4,25-28H2,1-2H3/t33-,34+,35?,36-,37-/m0/s1
InChIKeyKZWJOGBGMFMRFQ-GEVCCZPDSA-N
MW579.70 g/mol
LogP6.76
Rot. Bonds12

About 2-[[(1S,2S,3S,4R)-2,3-bis(diphenylphosphanyl)-7-bicyclo[2.2.1]heptanyl]oxy]-N,N-diethylethanamine

2-[[(1S,2S,3S,4R)-2,3-bis(diphenylphosphanyl)-7-bicyclo[2.2.1]heptanyl]oxy]-N,N-diethylethanamine (PubChem CID 11813887) has the molecular formula C37H43NOP2 and a molecular weight of 579.70 g/mol. Its IUPAC name is 2-[[(1S,2S,3S,4R)-2,3-bis(diphenylphosphanyl)-7-bicyclo[2.2.1]heptanyl]oxy]-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[[(1S,2S,3S,4R)-2,3-bis(diphenylphosphanyl)-7-bicyclo[2.2.1]heptanyl]oxy]-N,N-diethylethanamine
PubChem CID11813887
Molecular FormulaC37H43NOP2
Molecular Weight579.70 g/mol
Exact Mass579.28
IUPAC Name2-[[(1S,2S,3S,4R)-2,3-bis(diphenylphosphanyl)-7-bicyclo[2.2.1]heptanyl]oxy]-N,N-diethylethanamine
SMILESCCN(CC)CCOC1[C@H]2CC[C@@H]1[C@H](P(c1ccccc1)c1ccccc1)[C@H]2P(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H43NOP2/c1-3-38(4-2)27-28-39-35-33-25-26-34(35)37(41(31-21-13-7-14-22-31)32-23-15-8-16-24-32)36(33)40(29-17-9-5-10-18-29)30-19-11-6-12-20-30/h5-24,33-37H,3-4,25-28H2,1-2H3/t33-,34+,35?,36-,37-/m0/s1
InChIKeyKZWJOGBGMFMRFQ-GEVCCZPDSA-N
XLogP6.76
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.70
LogP ≤ 56.76
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 2-[[(1S,2S,3S,4R)-2,3-bis(diphenylphosphanyl)-7-bicyclo[2.2.1]heptanyl]oxy]-N,N-diethylethanamine?
The IUPAC name of 2-[[(1S,2S,3S,4R)-2,3-bis(diphenylphosphanyl)-7-bicyclo[2.2.1]heptanyl]oxy]-N,N-diethylethanamine (CID 11813887) is 2-[[(1S,2S,3S,4R)-2,3-bis(diphenylphosphanyl)-7-bicyclo[2.2.1]heptanyl]oxy]-N,N-diethylethanamine.
What is the SMILES notation for 2-[[(1S,2S,3S,4R)-2,3-bis(diphenylphosphanyl)-7-bicyclo[2.2.1]heptanyl]oxy]-N,N-diethylethanamine?
The canonical SMILES for 2-[[(1S,2S,3S,4R)-2,3-bis(diphenylphosphanyl)-7-bicyclo[2.2.1]heptanyl]oxy]-N,N-diethylethanamine is CCN(CC)CCOC1[C@H]2CC[C@@H]1[C@H](P(c1ccccc1)c1ccccc1)[C@H]2P(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[(1S,2S,3S,4R)-2,3-bis(diphenylphosphanyl)-7-bicyclo[2.2.1]heptanyl]oxy]-N,N-diethylethanamine?
The InChIKey is KZWJOGBGMFMRFQ-GEVCCZPDSA-N. The full InChI is InChI=1S/C37H43NOP2/c1-3-38(4-2)27-28-39-35-33-25-26-34(35)37(41(31-21-13-7-14-22-31)32-23-15-8-16-24-32)36(33)40(29-17-9-5-10-18-29)30-19-11-6-12-20-30/h5-24,33-37H,3-4,25-28H2,1-2H3/t33-,34+,35?,36-,37-/m0/s1.
What are the key properties of 2-[[(1S,2S,3S,4R)-2,3-bis(diphenylphosphanyl)-7-bicyclo[2.2.1]heptanyl]oxy]-N,N-diethylethanamine?
2-[[(1S,2S,3S,4R)-2,3-bis(diphenylphosphanyl)-7-bicyclo[2.2.1]heptanyl]oxy]-N,N-diethylethanamine has a molecular weight of 579.70 g/mol, XLogP of 6.76, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2S,3S,4R)-2,3-bis(diphenylphosphanyl)-7-bicyclo[2.2.1]heptanyl]oxy]-N,N-diethylethanamine is sourced from PubChem (CID 11813887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).