(2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-(2-nitrophenoxy)propan-2-ol

C15H22N2O5 — CID 92945969

IUPAC(2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-(2-nitrophenoxy)propan-2-ol
SMILESC[C@@H]1CN(C[C@H](O)COc2ccccc2[N+](=O)[O-])C[C@H](C)O1
InChIInChI=1S/C15H22N2O5/c1-11-7-16(8-12(2)22-11)9-13(18)10-21-15-6-4-3-5-14(15)17(19)20/h3-6,11-13,18H,7-10H2,1-2H3/t11-,12+,13-/m0/s1
InChIKeyHJJYEFNLTSOMAR-XQQFMLRXSA-N
MW310.35 g/mol
LogP1.44
Rot. Bonds6

About (2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-(2-nitrophenoxy)propan-2-ol

(2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-(2-nitrophenoxy)propan-2-ol (PubChem CID 92945969) has the molecular formula C15H22N2O5 and a molecular weight of 310.35 g/mol. Its IUPAC name is (2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-(2-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-(2-nitrophenoxy)propan-2-ol
PubChem CID92945969
Molecular FormulaC15H22N2O5
Molecular Weight310.35 g/mol
Exact Mass310.15
IUPAC Name(2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-(2-nitrophenoxy)propan-2-ol
SMILESC[C@@H]1CN(C[C@H](O)COc2ccccc2[N+](=O)[O-])C[C@H](C)O1
InChIInChI=1S/C15H22N2O5/c1-11-7-16(8-12(2)22-11)9-13(18)10-21-15-6-4-3-5-14(15)17(19)20/h3-6,11-13,18H,7-10H2,1-2H3/t11-,12+,13-/m0/s1
InChIKeyHJJYEFNLTSOMAR-XQQFMLRXSA-N
XLogP1.44
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(2-nitrophenoxy)propan-2-ol
CID 86788247
(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-(2-methylphenoxy)propan-2-ol
CID 7150363
1-(2-aminophenoxy)-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol
CID 43173893
(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 7125674
1-(2-chlorophenoxy)-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol;hydrochloride
CID 16807392
1-[2-(aminomethyl)phenoxy]-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol
CID 43253374
1-(2,6-dimethylmorpholin-4-yl)-3-(2,3-dimethylphenoxy)propan-2-ol
CID 16807205
(2R)-1-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-(2-nitrophenoxy)propan-2-ol
CID 97350909
(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 723040
1-(2,6-dimethoxyphenoxy)-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol
CID 3530693
ethyl 4-[(2S)-2-hydroxy-3-(2-nitrophenoxy)propyl]piperazine-1-carboxylate
CID 7058825
1-(2,6-dimethylmorpholin-4-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol chloride
CID 21236664

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-(2-nitrophenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-(2-nitrophenoxy)propan-2-ol (CID 92945969) is (2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-(2-nitrophenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-(2-nitrophenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-(2-nitrophenoxy)propan-2-ol is C[C@@H]1CN(C[C@H](O)COc2ccccc2[N+](=O)[O-])C[C@H](C)O1.
What is the InChIKey of (2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-(2-nitrophenoxy)propan-2-ol?
The InChIKey is HJJYEFNLTSOMAR-XQQFMLRXSA-N. The full InChI is InChI=1S/C15H22N2O5/c1-11-7-16(8-12(2)22-11)9-13(18)10-21-15-6-4-3-5-14(15)17(19)20/h3-6,11-13,18H,7-10H2,1-2H3/t11-,12+,13-/m0/s1.
What are the key properties of (2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-(2-nitrophenoxy)propan-2-ol?
(2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-(2-nitrophenoxy)propan-2-ol has a molecular weight of 310.35 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-(2-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 92945969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).