tert-butyl (3S)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate

C14H22N4O4 — CID 118288867

IUPACtert-butyl (3S)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
SMILESCc1c([N+](=O)[O-])cnn1[C@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H22N4O4/c1-10-12(18(20)21)8-15-17(10)11-6-5-7-16(9-11)13(19)22-14(2,3)4/h8,11H,5-7,9H2,1-4H3/t11-/m0/s1
InChIKeyAEHQCQMRMUZEBL-NSHDSACASA-N
MW310.35 g/mol
LogP2.67
Rot. Bonds2

About tert-butyl (3S)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate

tert-butyl (3S)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate (PubChem CID 118288867) has the molecular formula C14H22N4O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is tert-butyl (3S)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
PubChem CID118288867
Molecular FormulaC14H22N4O4
Molecular Weight310.35 g/mol
Exact Mass310.16
IUPAC Nametert-butyl (3S)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
SMILESCc1c([N+](=O)[O-])cnn1[C@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H22N4O4/c1-10-12(18(20)21)8-15-17(10)11-6-5-7-16(9-11)13(19)22-14(2,3)4/h8,11H,5-7,9H2,1-4H3/t11-/m0/s1
InChIKeyAEHQCQMRMUZEBL-NSHDSACASA-N
XLogP2.67
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.67
H-Bond Donors ≤ 50
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

tert-butyl 3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 118288730
tert-butyl 3-hydroxy-4-(5-methyl-4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate
CID 118288729
tert-butyl (3R)-3-(5-methyl-6-oxopyridazin-1-yl)piperidine-1-carboxylate
CID 166162680
tert-butyl 3-(5-methyl-6-oxopyridazin-1-yl)piperidine-1-carboxylate
CID 166162668
tert-butyl 4-(5-ethenyl-4-nitropyrazol-1-yl)-3-fluoropiperidine-1-carboxylate
CID 118288856
tert-butyl (3R)-3-(4-tert-butylpyrazol-1-yl)piperidine-1-carboxylate
CID 170927522
tert-butyl 3-(4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate;ethane
CID 156721962
tert-butyl 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 155376177
[(3S)-3-(5-chloro-4-nitropyrazol-1-yl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 175301646
tert-butyl (3S)-3-[4-(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 171847898
tert-butyl 3-[(3-nitro-4-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 129032001
tert-butyl formate;(3R)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine
CID 174819152

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate (CID 118288867) is tert-butyl (3S)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate is Cc1c([N+](=O)[O-])cnn1[C@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate?
The InChIKey is AEHQCQMRMUZEBL-NSHDSACASA-N. The full InChI is InChI=1S/C14H22N4O4/c1-10-12(18(20)21)8-15-17(10)11-6-5-7-16(9-11)13(19)22-14(2,3)4/h8,11H,5-7,9H2,1-4H3/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate?
tert-butyl (3S)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate has a molecular weight of 310.35 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 118288867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).