deuterio-[(2S,3R)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-(4-nitrophenyl)oxiran-2-yl]methanone

C16H21N3O5 — CID 175787570

IUPACdeuterio-[(2S,3R)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-(4-nitrophenyl)oxiran-2-yl]methanone
SMILES[2H]C(=O)[C@@]1(C)O[C@@]1(c1ccc([N+](=O)[O-])cc1)N1CCN(CCO)CC1
InChIInChI=1S/C16H21N3O5/c1-15(12-21)16(24-15,13-2-4-14(5-3-13)19(22)23)18-8-6-17(7-9-18)10-11-20/h2-5,12,20H,6-11H2,1H3/t15-,16-/m1/s1/i12D
InChIKeyWAAZSYJGZPSFQH-IUVXGORCSA-N
MW336.37 g/mol
LogP0.35
Rot. Bonds6

About deuterio-[(2S,3R)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-(4-nitrophenyl)oxiran-2-yl]methanone

deuterio-[(2S,3R)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-(4-nitrophenyl)oxiran-2-yl]methanone (PubChem CID 175787570) has the molecular formula C16H21N3O5 and a molecular weight of 336.37 g/mol. Its IUPAC name is deuterio-[(2S,3R)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-(4-nitrophenyl)oxiran-2-yl]methanone.

Molecular Properties

Compound Namedeuterio-[(2S,3R)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-(4-nitrophenyl)oxiran-2-yl]methanone
PubChem CID175787570
Molecular FormulaC16H21N3O5
Molecular Weight336.37 g/mol
Exact Mass336.15
IUPAC Namedeuterio-[(2S,3R)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-(4-nitrophenyl)oxiran-2-yl]methanone
SMILES[2H]C(=O)[C@@]1(C)O[C@@]1(c1ccc([N+](=O)[O-])cc1)N1CCN(CCO)CC1
InChIInChI=1S/C16H21N3O5/c1-15(12-21)16(24-15,13-2-4-14(5-3-13)19(22)23)18-8-6-17(7-9-18)10-11-20/h2-5,12,20H,6-11H2,1H3/t15-,16-/m1/s1/i12D
InChIKeyWAAZSYJGZPSFQH-IUVXGORCSA-N
XLogP0.35
TPSA99.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 43390899
(E)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-enenitrile
CID 111825426
1-[2-(4-nitrophenoxy)ethyl]pyrrolidine;2-pyrrolidin-1-ylethanol
CID 158202191
[4-(2-hydroxyethyl)piperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone
CID 61292274
4-(2-hydroxyethyl)-N'-(5-nitro-2-pyridinyl)piperazine-1-carboximidamide
CID 100573962
4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrobenzaldehyde
CID 39118726
4-(4-nitrophenyl)-2-[4,7,10-tris(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanamide
CID 101404714
2-[4-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 23492602
2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine
CID 28913887
1-[2-(4-bromophenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine
CID 67513412
2-[4-(2-nitrophenyl)piperazin-1-yl]ethanol;hydrochloride
CID 17384295
2-[4-(4-nitro-2-pyridinyl)-1,4-diazepan-1-yl]ethanol
CID 63309676

Frequently Asked Questions

What is the IUPAC name of deuterio-[(2S,3R)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-(4-nitrophenyl)oxiran-2-yl]methanone?
The IUPAC name of deuterio-[(2S,3R)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-(4-nitrophenyl)oxiran-2-yl]methanone (CID 175787570) is deuterio-[(2S,3R)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-(4-nitrophenyl)oxiran-2-yl]methanone.
What is the SMILES notation for deuterio-[(2S,3R)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-(4-nitrophenyl)oxiran-2-yl]methanone?
The canonical SMILES for deuterio-[(2S,3R)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-(4-nitrophenyl)oxiran-2-yl]methanone is [2H]C(=O)[C@@]1(C)O[C@@]1(c1ccc([N+](=O)[O-])cc1)N1CCN(CCO)CC1.
What is the InChIKey of deuterio-[(2S,3R)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-(4-nitrophenyl)oxiran-2-yl]methanone?
The InChIKey is WAAZSYJGZPSFQH-IUVXGORCSA-N. The full InChI is InChI=1S/C16H21N3O5/c1-15(12-21)16(24-15,13-2-4-14(5-3-13)19(22)23)18-8-6-17(7-9-18)10-11-20/h2-5,12,20H,6-11H2,1H3/t15-,16-/m1/s1/i12D.
What are the key properties of deuterio-[(2S,3R)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-(4-nitrophenyl)oxiran-2-yl]methanone?
deuterio-[(2S,3R)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-(4-nitrophenyl)oxiran-2-yl]methanone has a molecular weight of 336.37 g/mol, XLogP of 0.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio-[(2S,3R)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-(4-nitrophenyl)oxiran-2-yl]methanone is sourced from PubChem (CID 175787570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).