tert-butyl 4-(3-cyano-5-nitroindol-1-yl)piperidine-1-carboxylate

C19H22N4O4 — CID 86708640

IUPACtert-butyl 4-(3-cyano-5-nitroindol-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(C#N)c3cc([N+](=O)[O-])ccc32)CC1
InChIInChI=1S/C19H22N4O4/c1-19(2,3)27-18(24)21-8-6-14(7-9-21)22-12-13(11-20)16-10-15(23(25)26)4-5-17(16)22/h4-5,10,12,14H,6-9H2,1-3H3
InChIKeyAYHIRLNQIZRDET-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.99
Rot. Bonds2

About tert-butyl 4-(3-cyano-5-nitroindol-1-yl)piperidine-1-carboxylate

tert-butyl 4-(3-cyano-5-nitroindol-1-yl)piperidine-1-carboxylate (PubChem CID 86708640) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is tert-butyl 4-(3-cyano-5-nitroindol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-cyano-5-nitroindol-1-yl)piperidine-1-carboxylate
PubChem CID86708640
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Nametert-butyl 4-(3-cyano-5-nitroindol-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(C#N)c3cc([N+](=O)[O-])ccc32)CC1
InChIInChI=1S/C19H22N4O4/c1-19(2,3)27-18(24)21-8-6-14(7-9-21)22-12-13(11-20)16-10-15(23(25)26)4-5-17(16)22/h4-5,10,12,14H,6-9H2,1-3H3
InChIKeyAYHIRLNQIZRDET-UHFFFAOYSA-N
XLogP3.99
TPSA101.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.99
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 4-[(2-methyl-4-nitrophenyl)methyl]piperidine-1-carboxylate
CID 172578298
tert-butyl 4-(5-cyano-2,4-dioxopyrimidin-1-yl)piperidine-1-carboxylate
CID 121209940
tert-butyl 4-(2-methyl-4-nitrophenyl)sulfanylpiperidine-1-carboxylate
CID 162384028
tert-butyl 4-[(5-nitroindol-1-yl)methyl]piperidine-1-carboxylate
CID 68669952
tert-butyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 56777238
tert-butyl 4-[(2-fluoro-4-nitrophenyl)carbamoyl]piperidine-1-carboxylate
CID 164719670
tert-butyl 4-[2-(4-nitrophenyl)-2,6-diazaspiro[3.3]heptan-6-yl]piperidine-1-carboxylate
CID 166142994
tert-butyl 4-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate
CID 177197342
tert-butyl 3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-1-carboxylate
CID 177318456
[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indol-3-yl]oxyboronic acid
CID 175503575
tert-butyl 4-(1-hydroxy-6-nitro-5-propan-2-yloxyisoindol-2-yl)piperidine-1-carboxylate
CID 91009823
tert-butyl 4-(7-nitro-3,4-dihydro-2H-quinoline-1-carbonyl)piperidine-1-carboxylate
CID 110630451

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-cyano-5-nitroindol-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-cyano-5-nitroindol-1-yl)piperidine-1-carboxylate (CID 86708640) is tert-butyl 4-(3-cyano-5-nitroindol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-cyano-5-nitroindol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-cyano-5-nitroindol-1-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(C#N)c3cc([N+](=O)[O-])ccc32)CC1.
What is the InChIKey of tert-butyl 4-(3-cyano-5-nitroindol-1-yl)piperidine-1-carboxylate?
The InChIKey is AYHIRLNQIZRDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-19(2,3)27-18(24)21-8-6-14(7-9-21)22-12-13(11-20)16-10-15(23(25)26)4-5-17(16)22/h4-5,10,12,14H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-(3-cyano-5-nitroindol-1-yl)piperidine-1-carboxylate?
tert-butyl 4-(3-cyano-5-nitroindol-1-yl)piperidine-1-carboxylate has a molecular weight of 370.41 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-cyano-5-nitroindol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 86708640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).