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

C33H44Cl2N6O6 — CID 163891610

IUPACtert-butyl N-[7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-amine
SMILESCC(C)(C)OC(=O)NC1CC2(CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)C1.NC1CC2(CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)C1
InChIInChI=1S/C19H26ClN3O4.C14H18ClN3O2/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;15-12-7-11(18(19)20)1-2-13(12)17-5-3-14(4-6-17)8-10(16)9-14/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,21,24);1-2,7,10H,3-6,8-9,16H2
InChIKeyQCABFCBURASRMN-UHFFFAOYSA-N
MW691.66 g/mol
LogP7.48
Rot. Bonds5

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

tert-butyl N-[7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-amine (PubChem CID 163891610) has the molecular formula C33H44Cl2N6O6 and a molecular weight of 691.66 g/mol. Its IUPAC name is tert-butyl N-[7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-amine.

Molecular Properties

Compound Nametert-butyl N-[7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-amine
PubChem CID163891610
Molecular FormulaC33H44Cl2N6O6
Molecular Weight691.66 g/mol
Exact Mass690.27
IUPAC Nametert-butyl N-[7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-amine
SMILESCC(C)(C)OC(=O)NC1CC2(CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)C1.NC1CC2(CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)C1
InChIInChI=1S/C19H26ClN3O4.C14H18ClN3O2/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;15-12-7-11(18(19)20)1-2-13(12)17-5-3-14(4-6-17)8-10(16)9-14/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,21,24);1-2,7,10H,3-6,8-9,16H2
InChIKeyQCABFCBURASRMN-UHFFFAOYSA-N
XLogP7.48
TPSA157.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.66
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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;7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-amine?
The IUPAC name of tert-butyl N-[7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-amine (CID 163891610) is tert-butyl N-[7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-amine.
What is the SMILES notation for tert-butyl N-[7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-amine?
The canonical SMILES for tert-butyl N-[7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-amine is CC(C)(C)OC(=O)NC1CC2(CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)C1.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;7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-amine?
The InChIKey is QCABFCBURASRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O4.C14H18ClN3O2/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;15-12-7-11(18(19)20)1-2-13(12)17-5-3-14(4-6-17)8-10(16)9-14/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,21,24);1-2,7,10H,3-6,8-9,16H2.
What are the key properties of tert-butyl N-[7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-amine?
tert-butyl N-[7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-amine has a molecular weight of 691.66 g/mol, XLogP of 7.48, 5 rotatable bonds, 2 hydrogen bond donors, and 9 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;7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-amine is sourced from PubChem (CID 163891610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).