[(2S)-2-methyl-4-(6-methyl-5-nitro-2-pyridinyl)piperazin-1-yl] 2,2-dimethylpropanoate

C16H24N4O4 — CID 175265910

IUPAC[(2S)-2-methyl-4-(6-methyl-5-nitro-2-pyridinyl)piperazin-1-yl] 2,2-dimethylpropanoate
SMILESCc1nc(N2CCN(OC(=O)C(C)(C)C)[C@@H](C)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H24N4O4/c1-11-10-18(8-9-19(11)24-15(21)16(3,4)5)14-7-6-13(20(22)23)12(2)17-14/h6-7,11H,8-10H2,1-5H3/t11-/m0/s1
InChIKeyVJBVTWRFTOSFDI-NSHDSACASA-N
MW336.39 g/mol
LogP2.31
Rot. Bonds3

About [(2S)-2-methyl-4-(6-methyl-5-nitro-2-pyridinyl)piperazin-1-yl] 2,2-dimethylpropanoate

[(2S)-2-methyl-4-(6-methyl-5-nitro-2-pyridinyl)piperazin-1-yl] 2,2-dimethylpropanoate (PubChem CID 175265910) has the molecular formula C16H24N4O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is [(2S)-2-methyl-4-(6-methyl-5-nitro-2-pyridinyl)piperazin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S)-2-methyl-4-(6-methyl-5-nitro-2-pyridinyl)piperazin-1-yl] 2,2-dimethylpropanoate
PubChem CID175265910
Molecular FormulaC16H24N4O4
Molecular Weight336.39 g/mol
Exact Mass336.18
IUPAC Name[(2S)-2-methyl-4-(6-methyl-5-nitro-2-pyridinyl)piperazin-1-yl] 2,2-dimethylpropanoate
SMILESCc1nc(N2CCN(OC(=O)C(C)(C)C)[C@@H](C)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H24N4O4/c1-11-10-18(8-9-19(11)24-15(21)16(3,4)5)14-7-6-13(20(22)23)12(2)17-14/h6-7,11H,8-10H2,1-5H3/t11-/m0/s1
InChIKeyVJBVTWRFTOSFDI-NSHDSACASA-N
XLogP2.31
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.31
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'}

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Related Compounds

[(2R)-4-(5-amino-6-methyl-2-pyridinyl)-2-methylpiperazin-1-yl] 2,2-dimethylpropanoate
CID 174591422
methyl 1-(6-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylate
CID 80711750
[3-methyl-1-(6-methyl-5-nitro-2-pyridinyl)pyrrolidin-2-yl]methanol
CID 102787157
3-methyl-1-(6-methyl-5-nitro-2-pyridinyl)pyrrolidin-3-ol
CID 103764802
benzyl 4-(6-methyl-5-nitro-2-pyridinyl)piperazine-1-carboxylate
CID 133397615
ethyl 4-[4-(2,2-dimethylpropanoyloxy)-3-methylpiperazin-1-yl]-2,3-difluorobenzoate
CID 174833091
1-(6-methyl-5-nitro-2-pyridinyl)-1,4-diazepane
CID 79021358
4-methyl-1-(6-methyl-5-nitro-2-pyridinyl)azepan-4-ol
CID 107407455
4-(6-methyl-5-nitro-2-pyridinyl)morpholine-3-carboxamide
CID 133452657
4-chloro-1-(6-methyl-5-nitro-2-pyridinyl)pyrrolidin-2-one
CID 168688188
tert-butyl 4-[6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-methyl-5-nitro-2-pyridinyl)piperazine-1-carboxylate;1,1-dimethoxy-N,N-dimethylmethanamine;methane
CID 165107844
[4-methyl-1-(6-methyl-5-nitro-2-pyridinyl)piperidin-2-yl]methanamine
CID 103442243

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methyl-4-(6-methyl-5-nitro-2-pyridinyl)piperazin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S)-2-methyl-4-(6-methyl-5-nitro-2-pyridinyl)piperazin-1-yl] 2,2-dimethylpropanoate (CID 175265910) is [(2S)-2-methyl-4-(6-methyl-5-nitro-2-pyridinyl)piperazin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S)-2-methyl-4-(6-methyl-5-nitro-2-pyridinyl)piperazin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S)-2-methyl-4-(6-methyl-5-nitro-2-pyridinyl)piperazin-1-yl] 2,2-dimethylpropanoate is Cc1nc(N2CCN(OC(=O)C(C)(C)C)[C@@H](C)C2)ccc1[N+](=O)[O-].
What is the InChIKey of [(2S)-2-methyl-4-(6-methyl-5-nitro-2-pyridinyl)piperazin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is VJBVTWRFTOSFDI-NSHDSACASA-N. The full InChI is InChI=1S/C16H24N4O4/c1-11-10-18(8-9-19(11)24-15(21)16(3,4)5)14-7-6-13(20(22)23)12(2)17-14/h6-7,11H,8-10H2,1-5H3/t11-/m0/s1.
What are the key properties of [(2S)-2-methyl-4-(6-methyl-5-nitro-2-pyridinyl)piperazin-1-yl] 2,2-dimethylpropanoate?
[(2S)-2-methyl-4-(6-methyl-5-nitro-2-pyridinyl)piperazin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 336.39 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methyl-4-(6-methyl-5-nitro-2-pyridinyl)piperazin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 175265910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).