(2S,3S)-3-hydroxy-2-(morpholin-4-ylmethyl)-3-(4-nitrophenyl)propanenitrile

C14H17N3O4 — CID 94796317

IUPAC(2S,3S)-3-hydroxy-2-(morpholin-4-ylmethyl)-3-(4-nitrophenyl)propanenitrile
SMILESN#C[C@H](CN1CCOCC1)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17N3O4/c15-9-12(10-16-5-7-21-8-6-16)14(18)11-1-3-13(4-2-11)17(19)20/h1-4,12,14,18H,5-8,10H2/t12-,14-/m1/s1
InChIKeyKUKKZGBTFIUCQJ-TZMCWYRMSA-N
MW291.31 g/mol
LogP1.10
Rot. Bonds5

About (2S,3S)-3-hydroxy-2-(morpholin-4-ylmethyl)-3-(4-nitrophenyl)propanenitrile

(2S,3S)-3-hydroxy-2-(morpholin-4-ylmethyl)-3-(4-nitrophenyl)propanenitrile (PubChem CID 94796317) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-2-(morpholin-4-ylmethyl)-3-(4-nitrophenyl)propanenitrile.

Molecular Properties

Compound Name(2S,3S)-3-hydroxy-2-(morpholin-4-ylmethyl)-3-(4-nitrophenyl)propanenitrile
PubChem CID94796317
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name(2S,3S)-3-hydroxy-2-(morpholin-4-ylmethyl)-3-(4-nitrophenyl)propanenitrile
SMILESN#C[C@H](CN1CCOCC1)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17N3O4/c15-9-12(10-16-5-7-21-8-6-16)14(18)11-1-3-13(4-2-11)17(19)20/h1-4,12,14,18H,5-8,10H2/t12-,14-/m1/s1
InChIKeyKUKKZGBTFIUCQJ-TZMCWYRMSA-N
XLogP1.10
TPSA99.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.10
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

2-(4-Benzylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol
CID 2877382
2-Morpholin-4-yl-1-(4-nitrophenyl)ethanol
CID 4061457
(4-Nitrophenyl)-(1-phenethylpiperidin-4-YL)methanol
CID 11824002
1-(4-Nitrophenyl)-2-(4-phenylpiperazin-1-yl)ethanol
CID 3466603
AC1NT4X9
CID 5344976
2-(4-Nitrophenyl)-4-propan-2-ylmorpholine;hydrochloride
CID 90674350
2-Aziridin-1-yl-1-(4-nitro-phenyl)-ethanol
CID 4153325
4-Methyl-2-(4-nitrophenyl)morpholine;hydrochloride
CID 12514752
(2S)-4,4-dimethyl-2-(4-nitrophenyl)morpholin-4-ium-2-ol bromide
CID 44364896
(2S)-4,4-dimethyl-2-(4-nitrophenyl)morpholin-4-ium-2-ol chloride
CID 46877447
3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(4-nitrophenyl)propan-1-ol
CID 66572281
4-Tert-butyl-2-(4-nitrophenyl)morpholine;hydrochloride
CID 90674351

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-hydroxy-2-(morpholin-4-ylmethyl)-3-(4-nitrophenyl)propanenitrile?
The IUPAC name of (2S,3S)-3-hydroxy-2-(morpholin-4-ylmethyl)-3-(4-nitrophenyl)propanenitrile (CID 94796317) is (2S,3S)-3-hydroxy-2-(morpholin-4-ylmethyl)-3-(4-nitrophenyl)propanenitrile.
What is the SMILES notation for (2S,3S)-3-hydroxy-2-(morpholin-4-ylmethyl)-3-(4-nitrophenyl)propanenitrile?
The canonical SMILES for (2S,3S)-3-hydroxy-2-(morpholin-4-ylmethyl)-3-(4-nitrophenyl)propanenitrile is N#C[C@H](CN1CCOCC1)[C@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S,3S)-3-hydroxy-2-(morpholin-4-ylmethyl)-3-(4-nitrophenyl)propanenitrile?
The InChIKey is KUKKZGBTFIUCQJ-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H17N3O4/c15-9-12(10-16-5-7-21-8-6-16)14(18)11-1-3-13(4-2-11)17(19)20/h1-4,12,14,18H,5-8,10H2/t12-,14-/m1/s1.
What are the key properties of (2S,3S)-3-hydroxy-2-(morpholin-4-ylmethyl)-3-(4-nitrophenyl)propanenitrile?
(2S,3S)-3-hydroxy-2-(morpholin-4-ylmethyl)-3-(4-nitrophenyl)propanenitrile has a molecular weight of 291.31 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-hydroxy-2-(morpholin-4-ylmethyl)-3-(4-nitrophenyl)propanenitrile is sourced from PubChem (CID 94796317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).