butyl (2S,4S)-2-methyl-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate

C14H22N4O4 — CID 171820880

IUPACbutyl (2S,4S)-2-methyl-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CC[C@H](n2cc([N+](=O)[O-])cn2)C[C@@H]1C
InChIInChI=1S/C14H22N4O4/c1-3-4-7-22-14(19)16-6-5-12(8-11(16)2)17-10-13(9-15-17)18(20)21/h9-12H,3-8H2,1-2H3/t11-,12-/m0/s1
InChIKeyBNKJBUULMDFCIB-RYUDHWBXSA-N
MW310.35 g/mol
LogP2.75
Rot. Bonds5

About butyl (2S,4S)-2-methyl-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate

butyl (2S,4S)-2-methyl-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate (PubChem CID 171820880) has the molecular formula C14H22N4O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is butyl (2S,4S)-2-methyl-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl (2S,4S)-2-methyl-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate
PubChem CID171820880
Molecular FormulaC14H22N4O4
Molecular Weight310.35 g/mol
Exact Mass310.16
IUPAC Namebutyl (2S,4S)-2-methyl-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CC[C@H](n2cc([N+](=O)[O-])cn2)C[C@@H]1C
InChIInChI=1S/C14H22N4O4/c1-3-4-7-22-14(19)16-6-5-12(8-11(16)2)17-10-13(9-15-17)18(20)21/h9-12H,3-8H2,1-2H3/t11-,12-/m0/s1
InChIKeyBNKJBUULMDFCIB-RYUDHWBXSA-N
XLogP2.75
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 56777238
butyl 3-(4-aminopyrazol-1-yl)pyrrolidine-1-carboxylate
CID 67127585
tert-butyl 3-(4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate;ethane
CID 156721962
butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 90874318
tert-butyl 4-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate
CID 177197342
(2R,6R)-1-benzyl-2,6-dimethyl-4-(4-nitropyrazol-1-yl)piperidine
CID 165161671
N-methyl-3-(4-nitropyrazol-1-yl)cycloheptan-1-amine
CID 121419975
(2R)-1-butoxycarbonylazetidine-2-carboxylic acid
CID 69461964
4-(4-nitropyrazol-1-yl)-1-(2,3,3-trifluoropropyl)piperidine
CID 175357938
ethyl 2,6-dimethyl-4-[4-(4-methylpyrazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate
CID 155147916
3-methyl-1-[2-(4-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 102775407
butyl 3-(4-nitrobenzoyl)oxy-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 170431357

Frequently Asked Questions

What is the IUPAC name of butyl (2S,4S)-2-methyl-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate?
The IUPAC name of butyl (2S,4S)-2-methyl-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate (CID 171820880) is butyl (2S,4S)-2-methyl-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for butyl (2S,4S)-2-methyl-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for butyl (2S,4S)-2-methyl-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate is CCCCOC(=O)N1CC[C@H](n2cc([N+](=O)[O-])cn2)C[C@@H]1C.
What is the InChIKey of butyl (2S,4S)-2-methyl-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate?
The InChIKey is BNKJBUULMDFCIB-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H22N4O4/c1-3-4-7-22-14(19)16-6-5-12(8-11(16)2)17-10-13(9-15-17)18(20)21/h9-12H,3-8H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of butyl (2S,4S)-2-methyl-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate?
butyl (2S,4S)-2-methyl-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate has a molecular weight of 310.35 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S,4S)-2-methyl-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 171820880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).