N-[[(2S,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl]oxy-(dimethylamino)phosphoryl]-N-methylmethanamine

C21H29FN3O3P — CID 11048088

IUPACN-[[(2S,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl]oxy-(dimethylamino)phosphoryl]-N-methylmethanamine
SMILESCN(C)P(=O)(O[C@@H]1OCCN(Cc2ccccc2)[C@H]1c1ccc(F)cc1)N(C)C
InChIInChI=1S/C21H29FN3O3P/c1-23(2)29(26,24(3)4)28-21-20(18-10-12-19(22)13-11-18)25(14-15-27-21)16-17-8-6-5-7-9-17/h5-13,20-21H,14-16H2,1-4H3/t20-,21-/m0/s1
InChIKeyBHPCOYRSCYWGBW-SFTDATJTSA-N
MW421.45 g/mol
LogP3.97
Rot. Bonds7

About N-[[(2S,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl]oxy-(dimethylamino)phosphoryl]-N-methylmethanamine

N-[[(2S,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl]oxy-(dimethylamino)phosphoryl]-N-methylmethanamine (PubChem CID 11048088) has the molecular formula C21H29FN3O3P and a molecular weight of 421.45 g/mol. Its IUPAC name is N-[[(2S,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl]oxy-(dimethylamino)phosphoryl]-N-methylmethanamine.

Molecular Properties

Compound NameN-[[(2S,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl]oxy-(dimethylamino)phosphoryl]-N-methylmethanamine
PubChem CID11048088
Molecular FormulaC21H29FN3O3P
Molecular Weight421.45 g/mol
Exact Mass421.19
IUPAC NameN-[[(2S,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl]oxy-(dimethylamino)phosphoryl]-N-methylmethanamine
SMILESCN(C)P(=O)(O[C@@H]1OCCN(Cc2ccccc2)[C@H]1c1ccc(F)cc1)N(C)C
InChIInChI=1S/C21H29FN3O3P/c1-23(2)29(26,24(3)4)28-21-20(18-10-12-19(22)13-11-18)25(14-15-27-21)16-17-8-6-5-7-9-17/h5-13,20-21H,14-16H2,1-4H3/t20-,21-/m0/s1
InChIKeyBHPCOYRSCYWGBW-SFTDATJTSA-N
XLogP3.97
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Aprepitant Impurity 81
CID 123159573
(2S,3R)-3-(4-fluorophenyl)-4-[(1R)-1-phenylethyl]morpholin-2-ol
CID 11833536
trans-4-Benzyl-3-phenyl-morpholin-2-ol
CID 10516129
4-Benzyl-3-phenylmorpholin-2-ol
CID 15501116
[(2R,3R)-3-(4-fluorophenyl)-4-[(1R)-1-phenylethyl]morpholin-2-yl] 2,2,2-trichloroethanimidate
CID 11762078
(2R,3S)-2-[2-(3-fluorophenyl)ethoxy]-3-phenylmorpholine
CID 18662983
(2R,3S)-3-(4-fluorophenyl)-2-[2-(4-fluorophenyl)ethoxy]morpholine
CID 22860724
(2S,3R)-4-benzyl-3-(4-fluorophenyl)morpholin-2-ol
CID 24770313
[4-Benzyl-3-(4-fluorophenyl)morpholin-2-yl] acetate
CID 53934489
(2R,3S)-4-Benzyl-3-(4-fluorophenyl)-2-hydroxy-2-(prop-2-enyl)morpholine
CID 53937215
4-Benzyl-3-(4-fluorophenyl)morpholine
CID 57212944
(2R,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-ol
CID 58105335

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl]oxy-(dimethylamino)phosphoryl]-N-methylmethanamine?
The IUPAC name of N-[[(2S,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl]oxy-(dimethylamino)phosphoryl]-N-methylmethanamine (CID 11048088) is N-[[(2S,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl]oxy-(dimethylamino)phosphoryl]-N-methylmethanamine.
What is the SMILES notation for N-[[(2S,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl]oxy-(dimethylamino)phosphoryl]-N-methylmethanamine?
The canonical SMILES for N-[[(2S,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl]oxy-(dimethylamino)phosphoryl]-N-methylmethanamine is CN(C)P(=O)(O[C@@H]1OCCN(Cc2ccccc2)[C@H]1c1ccc(F)cc1)N(C)C.
What is the InChIKey of N-[[(2S,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl]oxy-(dimethylamino)phosphoryl]-N-methylmethanamine?
The InChIKey is BHPCOYRSCYWGBW-SFTDATJTSA-N. The full InChI is InChI=1S/C21H29FN3O3P/c1-23(2)29(26,24(3)4)28-21-20(18-10-12-19(22)13-11-18)25(14-15-27-21)16-17-8-6-5-7-9-17/h5-13,20-21H,14-16H2,1-4H3/t20-,21-/m0/s1.
What are the key properties of N-[[(2S,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl]oxy-(dimethylamino)phosphoryl]-N-methylmethanamine?
N-[[(2S,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl]oxy-(dimethylamino)phosphoryl]-N-methylmethanamine has a molecular weight of 421.45 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl]oxy-(dimethylamino)phosphoryl]-N-methylmethanamine is sourced from PubChem (CID 11048088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).