N-[[(4S,5R)-5-(diphenylphosphanylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxy-N-methylaniline

C27H32NO3P — CID 15443434

IUPACN-[[(4S,5R)-5-(diphenylphosphanylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxy-N-methylaniline
SMILESCOc1ccc(N(C)C[C@@H]2OC(C)(C)O[C@H]2CP(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H32NO3P/c1-27(2)30-25(19-28(3)21-15-17-22(29-4)18-16-21)26(31-27)20-32(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18,25-26H,19-20H2,1-4H3/t25-,26-/m0/s1
InChIKeyRTWQYBMEZVFYEE-UIOOFZCWSA-N
MW449.53 g/mol
LogP4.78
Rot. Bonds8

About N-[[(4S,5R)-5-(diphenylphosphanylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxy-N-methylaniline

N-[[(4S,5R)-5-(diphenylphosphanylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxy-N-methylaniline (PubChem CID 15443434) has the molecular formula C27H32NO3P and a molecular weight of 449.53 g/mol. Its IUPAC name is N-[[(4S,5R)-5-(diphenylphosphanylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxy-N-methylaniline.

Molecular Properties

Compound NameN-[[(4S,5R)-5-(diphenylphosphanylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxy-N-methylaniline
PubChem CID15443434
Molecular FormulaC27H32NO3P
Molecular Weight449.53 g/mol
Exact Mass449.21
IUPAC NameN-[[(4S,5R)-5-(diphenylphosphanylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxy-N-methylaniline
SMILESCOc1ccc(N(C)C[C@@H]2OC(C)(C)O[C@H]2CP(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H32NO3P/c1-27(2)30-25(19-28(3)21-15-17-22(29-4)18-16-21)26(31-27)20-32(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18,25-26H,19-20H2,1-4H3/t25-,26-/m0/s1
InChIKeyRTWQYBMEZVFYEE-UIOOFZCWSA-N
XLogP4.78
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(4S,5R)-5-(diphenylphosphanylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxy-N-methylaniline?
The IUPAC name of N-[[(4S,5R)-5-(diphenylphosphanylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxy-N-methylaniline (CID 15443434) is N-[[(4S,5R)-5-(diphenylphosphanylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxy-N-methylaniline.
What is the SMILES notation for N-[[(4S,5R)-5-(diphenylphosphanylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxy-N-methylaniline?
The canonical SMILES for N-[[(4S,5R)-5-(diphenylphosphanylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxy-N-methylaniline is COc1ccc(N(C)C[C@@H]2OC(C)(C)O[C@H]2CP(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-[[(4S,5R)-5-(diphenylphosphanylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxy-N-methylaniline?
The InChIKey is RTWQYBMEZVFYEE-UIOOFZCWSA-N. The full InChI is InChI=1S/C27H32NO3P/c1-27(2)30-25(19-28(3)21-15-17-22(29-4)18-16-21)26(31-27)20-32(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18,25-26H,19-20H2,1-4H3/t25-,26-/m0/s1.
What are the key properties of N-[[(4S,5R)-5-(diphenylphosphanylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxy-N-methylaniline?
N-[[(4S,5R)-5-(diphenylphosphanylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxy-N-methylaniline has a molecular weight of 449.53 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S,5R)-5-(diphenylphosphanylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxy-N-methylaniline is sourced from PubChem (CID 15443434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).