tert-butyl 4-(3-nitro-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

C18H26N4O5 — CID 134394499

IUPACtert-butyl 4-(3-nitro-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN(c1ncccc1[N+](=O)[O-])CCO2
InChIInChI=1S/C18H26N4O5/c1-17(2,3)27-16(23)20-9-6-18(7-10-20)13-21(11-12-26-18)15-14(22(24)25)5-4-8-19-15/h4-5,8H,6-7,9-13H2,1-3H3
InChIKeyJZXGSDHNXMSAKR-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.60
Rot. Bonds2

About tert-butyl 4-(3-nitro-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

tert-butyl 4-(3-nitro-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 134394499) has the molecular formula C18H26N4O5 and a molecular weight of 378.43 g/mol. Its IUPAC name is tert-butyl 4-(3-nitro-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-nitro-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID134394499
Molecular FormulaC18H26N4O5
Molecular Weight378.43 g/mol
Exact Mass378.19
IUPAC Nametert-butyl 4-(3-nitro-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN(c1ncccc1[N+](=O)[O-])CCO2
InChIInChI=1S/C18H26N4O5/c1-17(2,3)27-16(23)20-9-6-18(7-10-20)13-21(11-12-26-18)15-14(22(24)25)5-4-8-19-15/h4-5,8H,6-7,9-13H2,1-3H3
InChIKeyJZXGSDHNXMSAKR-UHFFFAOYSA-N
XLogP2.60
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.60
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

tert-butyl 4-pyridin-4-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 134394486
tert-butyl 4-(pyridine-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 118570228
ethane;1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethanone;propane
CID 142827395
2-(3,3-difluoropyrrolidin-1-yl)-3-nitropyridine
CID 86811016
acetic acid;2-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)pyridine-3-carboxylic acid
CID 154921869
1-O-tert-butyl 3-O-(2-nitro-3-pyridinyl) 3-methylazetidine-1,3-dicarboxylate
CID 175234203
tert-butyl 4-(3-nitro-2-pyridinyl)morpholine-3-carboxylate
CID 126822865
1-(3-nitro-2-pyridinyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982982
8-(5-nitroquinazolin-4-yl)-5-oxa-8-azaspiro[3.5]nonane
CID 136530368
tert-butyl 4-[(3-nitro-2-pyridinyl)sulfonylmethyl]piperidine-1-carboxylate
CID 71630380
tert-butyl 4-[[(R)-(3-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97171452
tert-butyl 12-(pyridine-2-carbonyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane-8-carboxylate
CID 118570220

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-nitro-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of tert-butyl 4-(3-nitro-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (CID 134394499) is tert-butyl 4-(3-nitro-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-nitro-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for tert-butyl 4-(3-nitro-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CN(c1ncccc1[N+](=O)[O-])CCO2.
What is the InChIKey of tert-butyl 4-(3-nitro-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is JZXGSDHNXMSAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O5/c1-17(2,3)27-16(23)20-9-6-18(7-10-20)13-21(11-12-26-18)15-14(22(24)25)5-4-8-19-15/h4-5,8H,6-7,9-13H2,1-3H3.
What are the key properties of tert-butyl 4-(3-nitro-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
tert-butyl 4-(3-nitro-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 378.43 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-nitro-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 134394499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).