[(2R,3S)-2-methylmorpholin-3-yl]-[4-(4-nitrobenzoyl)piperazin-1-yl]methanone

C17H22N4O5 — CID 120934606

IUPAC[(2R,3S)-2-methylmorpholin-3-yl]-[4-(4-nitrobenzoyl)piperazin-1-yl]methanone
SMILESC[C@H]1OCCN[C@@H]1C(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H22N4O5/c1-12-15(18-6-11-26-12)17(23)20-9-7-19(8-10-20)16(22)13-2-4-14(5-3-13)21(24)25/h2-5,12,15,18H,6-11H2,1H3/t12-,15+/m1/s1
InChIKeyQJZQCYFFQGAXKA-DOMZBBRYSA-N
MW362.39 g/mol
LogP0.26
Rot. Bonds3

About [(2R,3S)-2-methylmorpholin-3-yl]-[4-(4-nitrobenzoyl)piperazin-1-yl]methanone

[(2R,3S)-2-methylmorpholin-3-yl]-[4-(4-nitrobenzoyl)piperazin-1-yl]methanone (PubChem CID 120934606) has the molecular formula C17H22N4O5 and a molecular weight of 362.39 g/mol. Its IUPAC name is [(2R,3S)-2-methylmorpholin-3-yl]-[4-(4-nitrobenzoyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(2R,3S)-2-methylmorpholin-3-yl]-[4-(4-nitrobenzoyl)piperazin-1-yl]methanone
PubChem CID120934606
Molecular FormulaC17H22N4O5
Molecular Weight362.39 g/mol
Exact Mass362.16
IUPAC Name[(2R,3S)-2-methylmorpholin-3-yl]-[4-(4-nitrobenzoyl)piperazin-1-yl]methanone
SMILESC[C@H]1OCCN[C@@H]1C(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H22N4O5/c1-12-15(18-6-11-26-12)17(23)20-9-7-19(8-10-20)16(22)13-2-4-14(5-3-13)21(24)25/h2-5,12,15,18H,6-11H2,1H3/t12-,15+/m1/s1
InChIKeyQJZQCYFFQGAXKA-DOMZBBRYSA-N
XLogP0.26
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 50.26
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

[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
[4-(4-nitrobenzoyl)piperazin-1-yl]-piperidin-2-ylmethanone
CID 119332733
[4-(4-nitrobenzoyl)piperazin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 119332740
(2R,3S)-N-(1-benzoylpiperidin-4-yl)-2-methylmorpholine-3-carboxamide
CID 120920249
[(2R,3S)-2-methylmorpholin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone;dihydrochloride
CID 120938012
[1-[(2R,3S)-2-methylmorpholine-3-carbonyl]piperidin-4-yl]-phenylmethanone;hydrochloride
CID 120920722
[(2R,3S)-2-methylmorpholin-3-yl]-(2-methyl-1,4-oxazepan-4-yl)methanone;hydrochloride
CID 120930831
[4-(4-methylcyclohexyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 787175
2-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one
CID 51165773
[4-(4-methoxybenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 1147872
(3,3-dimethylpyrrolidin-1-yl)-[(2R,3S)-2-methylmorpholin-3-yl]methanone
CID 120932229
ethane;(4-methylsulfanylpiperazin-1-yl)-(4-nitrophenyl)methanone
CID 162359993

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-methylmorpholin-3-yl]-[4-(4-nitrobenzoyl)piperazin-1-yl]methanone?
The IUPAC name of [(2R,3S)-2-methylmorpholin-3-yl]-[4-(4-nitrobenzoyl)piperazin-1-yl]methanone (CID 120934606) is [(2R,3S)-2-methylmorpholin-3-yl]-[4-(4-nitrobenzoyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(2R,3S)-2-methylmorpholin-3-yl]-[4-(4-nitrobenzoyl)piperazin-1-yl]methanone?
The canonical SMILES for [(2R,3S)-2-methylmorpholin-3-yl]-[4-(4-nitrobenzoyl)piperazin-1-yl]methanone is C[C@H]1OCCN[C@@H]1C(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of [(2R,3S)-2-methylmorpholin-3-yl]-[4-(4-nitrobenzoyl)piperazin-1-yl]methanone?
The InChIKey is QJZQCYFFQGAXKA-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H22N4O5/c1-12-15(18-6-11-26-12)17(23)20-9-7-19(8-10-20)16(22)13-2-4-14(5-3-13)21(24)25/h2-5,12,15,18H,6-11H2,1H3/t12-,15+/m1/s1.
What are the key properties of [(2R,3S)-2-methylmorpholin-3-yl]-[4-(4-nitrobenzoyl)piperazin-1-yl]methanone?
[(2R,3S)-2-methylmorpholin-3-yl]-[4-(4-nitrobenzoyl)piperazin-1-yl]methanone has a molecular weight of 362.39 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-methylmorpholin-3-yl]-[4-(4-nitrobenzoyl)piperazin-1-yl]methanone is sourced from PubChem (CID 120934606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).