4-[(R)-(4-methylanilino)-[(2S,4R)-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]phenol

C18H22NO4P — CID 28887382

IUPAC4-[(R)-(4-methylanilino)-[(2S,4R)-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]phenol
SMILESCc1ccc(N[C@@H](c2ccc(O)cc2)[P@]2(=O)OCC[C@@H](C)O2)cc1
InChIInChI=1S/C18H22NO4P/c1-13-3-7-16(8-4-13)19-18(15-5-9-17(20)10-6-15)24(21)22-12-11-14(2)23-24/h3-10,14,18-20H,11-12H2,1-2H3/t14-,18-,24+/m1/s1
InChIKeyMVCYMXFPPSIAHN-NLWZSEAUSA-N
MW347.35 g/mol
LogP4.83
Rot. Bonds4

About 4-[(R)-(4-methylanilino)-[(2S,4R)-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]phenol

4-[(R)-(4-methylanilino)-[(2S,4R)-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]phenol (PubChem CID 28887382) has the molecular formula C18H22NO4P and a molecular weight of 347.35 g/mol. Its IUPAC name is 4-[(R)-(4-methylanilino)-[(2S,4R)-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]phenol.

Molecular Properties

Compound Name4-[(R)-(4-methylanilino)-[(2S,4R)-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]phenol
PubChem CID28887382
Molecular FormulaC18H22NO4P
Molecular Weight347.35 g/mol
Exact Mass347.13
IUPAC Name4-[(R)-(4-methylanilino)-[(2S,4R)-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]phenol
SMILESCc1ccc(N[C@@H](c2ccc(O)cc2)[P@]2(=O)OCC[C@@H](C)O2)cc1
InChIInChI=1S/C18H22NO4P/c1-13-3-7-16(8-4-13)19-18(15-5-9-17(20)10-6-15)24(21)22-12-11-14(2)23-24/h3-10,14,18-20H,11-12H2,1-2H3/t14-,18-,24+/m1/s1
InChIKeyMVCYMXFPPSIAHN-NLWZSEAUSA-N
XLogP4.83
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(R)-(4-methylanilino)-[(2S,4R)-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(R)-(4-methylanilino)-[(2S,4R)-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]phenol?
The IUPAC name of 4-[(R)-(4-methylanilino)-[(2S,4R)-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]phenol (CID 28887382) is 4-[(R)-(4-methylanilino)-[(2S,4R)-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]phenol.
What is the SMILES notation for 4-[(R)-(4-methylanilino)-[(2S,4R)-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]phenol?
The canonical SMILES for 4-[(R)-(4-methylanilino)-[(2S,4R)-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]phenol is Cc1ccc(N[C@@H](c2ccc(O)cc2)[P@]2(=O)OCC[C@@H](C)O2)cc1.
What is the InChIKey of 4-[(R)-(4-methylanilino)-[(2S,4R)-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]phenol?
The InChIKey is MVCYMXFPPSIAHN-NLWZSEAUSA-N. The full InChI is InChI=1S/C18H22NO4P/c1-13-3-7-16(8-4-13)19-18(15-5-9-17(20)10-6-15)24(21)22-12-11-14(2)23-24/h3-10,14,18-20H,11-12H2,1-2H3/t14-,18-,24+/m1/s1.
What are the key properties of 4-[(R)-(4-methylanilino)-[(2S,4R)-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]phenol?
4-[(R)-(4-methylanilino)-[(2S,4R)-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]phenol has a molecular weight of 347.35 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-(4-methylanilino)-[(2S,4R)-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]phenol is sourced from PubChem (CID 28887382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).