[(6R)-6-[(S)-(tert-butylamino)-phenylmethyl]cyclohexa-1,4-dien-1-yl]-phenylphosphinic acid

C23H28NO2P — CID 11132695

IUPAC[(6R)-6-[(S)-(tert-butylamino)-phenylmethyl]cyclohexa-1,4-dien-1-yl]-phenylphosphinic acid
SMILESCC(C)(C)N[C@H](c1ccccc1)[C@H]1C=CCC=C1P(=O)(O)c1ccccc1
InChIInChI=1S/C23H28NO2P/c1-23(2,3)24-22(18-12-6-4-7-13-18)20-16-10-11-17-21(20)27(25,26)19-14-8-5-9-15-19/h4-10,12-17,20,22,24H,11H2,1-3H3,(H,25,26)/t20-,22+/m0/s1
InChIKeyNPAXSULMIVYMRY-RBBKRZOGSA-N
MW381.46 g/mol
LogP5.17
Rot. Bonds5

About [(6R)-6-[(S)-(tert-butylamino)-phenylmethyl]cyclohexa-1,4-dien-1-yl]-phenylphosphinic acid

[(6R)-6-[(S)-(tert-butylamino)-phenylmethyl]cyclohexa-1,4-dien-1-yl]-phenylphosphinic acid (PubChem CID 11132695) has the molecular formula C23H28NO2P and a molecular weight of 381.46 g/mol. Its IUPAC name is [(6R)-6-[(S)-(tert-butylamino)-phenylmethyl]cyclohexa-1,4-dien-1-yl]-phenylphosphinic acid.

Molecular Properties

Compound Name[(6R)-6-[(S)-(tert-butylamino)-phenylmethyl]cyclohexa-1,4-dien-1-yl]-phenylphosphinic acid
PubChem CID11132695
Molecular FormulaC23H28NO2P
Molecular Weight381.46 g/mol
Exact Mass381.19
IUPAC Name[(6R)-6-[(S)-(tert-butylamino)-phenylmethyl]cyclohexa-1,4-dien-1-yl]-phenylphosphinic acid
SMILESCC(C)(C)N[C@H](c1ccccc1)[C@H]1C=CCC=C1P(=O)(O)c1ccccc1
InChIInChI=1S/C23H28NO2P/c1-23(2,3)24-22(18-12-6-4-7-13-18)20-16-10-11-17-21(20)27(25,26)19-14-8-5-9-15-19/h4-10,12-17,20,22,24H,11H2,1-3H3,(H,25,26)/t20-,22+/m0/s1
InChIKeyNPAXSULMIVYMRY-RBBKRZOGSA-N
XLogP5.17
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.46
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

diphenylphosphinic acid chloride
CID 53401992
(tert-butylamino)-phenylmethanol;ethane
CID 143300021
(1R)-1-cyclopropyl-N-diphenylphosphoryl-1-phenylmethanamine
CID 101226824
2-cyclohexa-2,5-dien-1-yl-3-diphenylphosphoryl-2-methylpropan-1-ol
CID 162416925
phenyl-(2,2,3,3-tetrafluoro-1-phenylbutoxy)phosphinic acid
CID 58071529
2-(tert-butylamino)-2-phenylacetaldehyde
CID 178029688
anilinomethyl(phenyl)phosphinic acid
CID 134996335
[chloro(phenyl)phosphoryl]benzene;phosphoryl trichloride
CID 174876703
benzoic acid;diphenylphosphinic acid;2-methyl-1-phenylbutane-1,3-diol
CID 90415749
phenyl(2-sulfanylpropan-2-yl)phosphinic acid
CID 785432
N-(1,1-diphenylpropan-2-yl)-2-methylpropan-2-amine
CID 14902890
tri(propan-2-yl)silyl 3-[2-[(R)-(diphenylphosphorylamino)-phenylmethyl]cyclopropyl]propanoate
CID 101226827

Frequently Asked Questions

What is the IUPAC name of [(6R)-6-[(S)-(tert-butylamino)-phenylmethyl]cyclohexa-1,4-dien-1-yl]-phenylphosphinic acid?
The IUPAC name of [(6R)-6-[(S)-(tert-butylamino)-phenylmethyl]cyclohexa-1,4-dien-1-yl]-phenylphosphinic acid (CID 11132695) is [(6R)-6-[(S)-(tert-butylamino)-phenylmethyl]cyclohexa-1,4-dien-1-yl]-phenylphosphinic acid.
What is the SMILES notation for [(6R)-6-[(S)-(tert-butylamino)-phenylmethyl]cyclohexa-1,4-dien-1-yl]-phenylphosphinic acid?
The canonical SMILES for [(6R)-6-[(S)-(tert-butylamino)-phenylmethyl]cyclohexa-1,4-dien-1-yl]-phenylphosphinic acid is CC(C)(C)N[C@H](c1ccccc1)[C@H]1C=CCC=C1P(=O)(O)c1ccccc1.
What is the InChIKey of [(6R)-6-[(S)-(tert-butylamino)-phenylmethyl]cyclohexa-1,4-dien-1-yl]-phenylphosphinic acid?
The InChIKey is NPAXSULMIVYMRY-RBBKRZOGSA-N. The full InChI is InChI=1S/C23H28NO2P/c1-23(2,3)24-22(18-12-6-4-7-13-18)20-16-10-11-17-21(20)27(25,26)19-14-8-5-9-15-19/h4-10,12-17,20,22,24H,11H2,1-3H3,(H,25,26)/t20-,22+/m0/s1.
What are the key properties of [(6R)-6-[(S)-(tert-butylamino)-phenylmethyl]cyclohexa-1,4-dien-1-yl]-phenylphosphinic acid?
[(6R)-6-[(S)-(tert-butylamino)-phenylmethyl]cyclohexa-1,4-dien-1-yl]-phenylphosphinic acid has a molecular weight of 381.46 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-6-[(S)-(tert-butylamino)-phenylmethyl]cyclohexa-1,4-dien-1-yl]-phenylphosphinic acid is sourced from PubChem (CID 11132695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).