(3R)-3-(dibenzylamino)-1-dimethoxyphosphoryl-4-methylpentan-2-one

C22H30NO4P — CID 118184134

IUPAC(3R)-3-(dibenzylamino)-1-dimethoxyphosphoryl-4-methylpentan-2-one
SMILESCOP(=O)(CC(=O)[C@@H](C(C)C)N(Cc1ccccc1)Cc1ccccc1)OC
InChIInChI=1S/C22H30NO4P/c1-18(2)22(21(24)17-28(25,26-3)27-4)23(15-19-11-7-5-8-12-19)16-20-13-9-6-10-14-20/h5-14,18,22H,15-17H2,1-4H3/t22-/m1/s1
InChIKeyGDKIVUZHIBTJCF-JOCHJYFZSA-N
MW403.46 g/mol
LogP4.77
Rot. Bonds11

About (3R)-3-(dibenzylamino)-1-dimethoxyphosphoryl-4-methylpentan-2-one

(3R)-3-(dibenzylamino)-1-dimethoxyphosphoryl-4-methylpentan-2-one (PubChem CID 118184134) has the molecular formula C22H30NO4P and a molecular weight of 403.46 g/mol. Its IUPAC name is (3R)-3-(dibenzylamino)-1-dimethoxyphosphoryl-4-methylpentan-2-one.

Molecular Properties

Compound Name(3R)-3-(dibenzylamino)-1-dimethoxyphosphoryl-4-methylpentan-2-one
PubChem CID118184134
Molecular FormulaC22H30NO4P
Molecular Weight403.46 g/mol
Exact Mass403.19
IUPAC Name(3R)-3-(dibenzylamino)-1-dimethoxyphosphoryl-4-methylpentan-2-one
SMILESCOP(=O)(CC(=O)[C@@H](C(C)C)N(Cc1ccccc1)Cc1ccccc1)OC
InChIInChI=1S/C22H30NO4P/c1-18(2)22(21(24)17-28(25,26-3)27-4)23(15-19-11-7-5-8-12-19)16-20-13-9-6-10-14-20/h5-14,18,22H,15-17H2,1-4H3/t22-/m1/s1
InChIKeyGDKIVUZHIBTJCF-JOCHJYFZSA-N
XLogP4.77
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-(dibenzylamino)-5-methylhexan-3-one
CID 14934525
benzyl (2S)-2-(dibenzylamino)-3-methylbutanoate
CID 11280665
(3S)-1-dimethoxyphosphoryl-3-methyl-6-phenylhexan-2-one
CID 90054415
(2R,3S)-3-(dibenzylamino)-1-dimethoxyphosphoryl-4-phenylbutan-2-ol
CID 11190239
(4S)-4-(dibenzylamino)-5-methyl-1-trimethylsilylhex-1-yn-3-one
CID 102384335
3-(dibenzylamino)-4-methylhexane-2,5-dione
CID 135163861
(E)-1-dimethoxyphosphoryl-3-methyl-6-phenylhex-5-en-2-one
CID 129208127
2-[benzyl(ethyl)amino]-3-methylbutanamide
CID 82041322
methyl (2R)-2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-3-methylbutanoate
CID 164887967
(3R,4S)-1-dimethoxyphosphoryl-4-(1,3-dioxolan-2-ylmethyl)-3-methyl-5-phenylmethoxypentan-2-one
CID 56956535
methyl N-[(2S)-2-(dibenzylamino)-3-methylbutyl]carbamate
CID 15781131
(2R)-2-(dibenzylamino)propanoic acid
CID 10754456

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(dibenzylamino)-1-dimethoxyphosphoryl-4-methylpentan-2-one?
The IUPAC name of (3R)-3-(dibenzylamino)-1-dimethoxyphosphoryl-4-methylpentan-2-one (CID 118184134) is (3R)-3-(dibenzylamino)-1-dimethoxyphosphoryl-4-methylpentan-2-one.
What is the SMILES notation for (3R)-3-(dibenzylamino)-1-dimethoxyphosphoryl-4-methylpentan-2-one?
The canonical SMILES for (3R)-3-(dibenzylamino)-1-dimethoxyphosphoryl-4-methylpentan-2-one is COP(=O)(CC(=O)[C@@H](C(C)C)N(Cc1ccccc1)Cc1ccccc1)OC.
What is the InChIKey of (3R)-3-(dibenzylamino)-1-dimethoxyphosphoryl-4-methylpentan-2-one?
The InChIKey is GDKIVUZHIBTJCF-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H30NO4P/c1-18(2)22(21(24)17-28(25,26-3)27-4)23(15-19-11-7-5-8-12-19)16-20-13-9-6-10-14-20/h5-14,18,22H,15-17H2,1-4H3/t22-/m1/s1.
What are the key properties of (3R)-3-(dibenzylamino)-1-dimethoxyphosphoryl-4-methylpentan-2-one?
(3R)-3-(dibenzylamino)-1-dimethoxyphosphoryl-4-methylpentan-2-one has a molecular weight of 403.46 g/mol, XLogP of 4.77, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(dibenzylamino)-1-dimethoxyphosphoryl-4-methylpentan-2-one is sourced from PubChem (CID 118184134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).