[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate

C20H27N3O6 — CID 7378553

IUPAC[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
SMILESCC1CCN(C(=O)[C@H](C)OC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H27N3O6/c1-14-5-7-22(8-6-14)19(24)15(2)29-20(25)16-3-4-17(18(13-16)23(26)27)21-9-11-28-12-10-21/h3-4,13-15H,5-12H2,1-2H3/t15-/m0/s1
InChIKeyQIIDMPULTMQYAT-HNNXBMFYSA-N
MW405.45 g/mol
LogP2.24
Rot. Bonds5

About [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate

[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate (PubChem CID 7378553) has the molecular formula C20H27N3O6 and a molecular weight of 405.45 g/mol. Its IUPAC name is [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
PubChem CID7378553
Molecular FormulaC20H27N3O6
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Name[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
SMILESCC1CCN(C(=O)[C@H](C)OC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H27N3O6/c1-14-5-7-22(8-6-14)19(24)15(2)29-20(25)16-3-4-17(18(13-16)23(26)27)21-9-11-28-12-10-21/h3-4,13-15H,5-12H2,1-2H3/t15-/m0/s1
InChIKeyQIIDMPULTMQYAT-HNNXBMFYSA-N
XLogP2.24
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[2-(4-morpholin-4-yl-3-nitrobenzoyl)oxypropanoyl]piperidine-4-carboxylate
CID 42901931
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378527
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 42103275
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 7376556
[1-(carbamoylamino)-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 4211439
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7780805
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7780879
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7780845
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378511
N-(4-methylcyclohexyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 17404169
methyl 4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-nitrobenzoate
CID 100918244
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378619

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate?
The IUPAC name of [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate (CID 7378553) is [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate.
What is the SMILES notation for [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate?
The canonical SMILES for [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate is CC1CCN(C(=O)[C@H](C)OC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate?
The InChIKey is QIIDMPULTMQYAT-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H27N3O6/c1-14-5-7-22(8-6-14)19(24)15(2)29-20(25)16-3-4-17(18(13-16)23(26)27)21-9-11-28-12-10-21/h3-4,13-15H,5-12H2,1-2H3/t15-/m0/s1.
What are the key properties of [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate?
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate has a molecular weight of 405.45 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate is sourced from PubChem (CID 7378553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).