tert-butyl N-[7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate

C19H26ClN3O4 — CID 156785928

IUPACtert-butyl N-[7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC2(CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)C1
InChIInChI=1S/C19H26ClN3O4/c1-18(2,3)27-17(24)21-13-11-19(12-13)6-8-22(9-7-19)16-5-4-14(23(25)26)10-15(16)20/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,21,24)
InChIKeyZBCCTJNNHKGSAO-UHFFFAOYSA-N
MW395.89 g/mol
LogP4.52
Rot. Bonds3

About tert-butyl N-[7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate

tert-butyl N-[7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate (PubChem CID 156785928) has the molecular formula C19H26ClN3O4 and a molecular weight of 395.89 g/mol. Its IUPAC name is tert-butyl N-[7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate
PubChem CID156785928
Molecular FormulaC19H26ClN3O4
Molecular Weight395.89 g/mol
Exact Mass395.16
IUPAC Nametert-butyl N-[7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC2(CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)C1
InChIInChI=1S/C19H26ClN3O4/c1-18(2,3)27-17(24)21-13-11-19(12-13)6-8-22(9-7-19)16-5-4-14(23(25)26)10-15(16)20/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,21,24)
InChIKeyZBCCTJNNHKGSAO-UHFFFAOYSA-N
XLogP4.52
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate (CID 156785928) is tert-butyl N-[7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate is CC(C)(C)OC(=O)NC1CC2(CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)C1.
What is the InChIKey of tert-butyl N-[7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate?
The InChIKey is ZBCCTJNNHKGSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O4/c1-18(2,3)27-17(24)21-13-11-19(12-13)6-8-22(9-7-19)16-5-4-14(23(25)26)10-15(16)20/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,21,24).
What are the key properties of tert-butyl N-[7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate?
tert-butyl N-[7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate has a molecular weight of 395.89 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate is sourced from PubChem (CID 156785928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).