ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrospiro[7,8-dihydro-6H-naphthalene-5,1'-cyclohexane]-2-yl)propanoate

C25H36N2O6 — CID 10742639

IUPACethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrospiro[7,8-dihydro-6H-naphthalene-5,1'-cyclohexane]-2-yl)propanoate
SMILESCCOC(=O)C(Cc1cc2c(cc1[N+](=O)[O-])C1(CCCCC1)CCC2)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H36N2O6/c1-5-32-22(28)20(26-23(29)33-24(2,3)4)15-18-14-17-10-9-13-25(11-7-6-8-12-25)19(17)16-21(18)27(30)31/h14,16,20H,5-13,15H2,1-4H3,(H,26,29)
InChIKeyHJTDIRDTHHGEQA-UHFFFAOYSA-N
MW460.57 g/mol
LogP5.13
Rot. Bonds6

About ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrospiro[7,8-dihydro-6H-naphthalene-5,1'-cyclohexane]-2-yl)propanoate

ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrospiro[7,8-dihydro-6H-naphthalene-5,1'-cyclohexane]-2-yl)propanoate (PubChem CID 10742639) has the molecular formula C25H36N2O6 and a molecular weight of 460.57 g/mol. Its IUPAC name is ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrospiro[7,8-dihydro-6H-naphthalene-5,1'-cyclohexane]-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrospiro[7,8-dihydro-6H-naphthalene-5,1'-cyclohexane]-2-yl)propanoate
PubChem CID10742639
Molecular FormulaC25H36N2O6
Molecular Weight460.57 g/mol
Exact Mass460.26
IUPAC Nameethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrospiro[7,8-dihydro-6H-naphthalene-5,1'-cyclohexane]-2-yl)propanoate
SMILESCCOC(=O)C(Cc1cc2c(cc1[N+](=O)[O-])C1(CCCCC1)CCC2)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H36N2O6/c1-5-32-22(28)20(26-23(29)33-24(2,3)4)15-18-14-17-10-9-13-25(11-7-6-8-12-25)19(17)16-21(18)27(30)31/h14,16,20H,5-13,15H2,1-4H3,(H,26,29)
InChIKeyHJTDIRDTHHGEQA-UHFFFAOYSA-N
XLogP5.13
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 55.13
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrospiro[7,8-dihydro-6H-naphthalene-5,1'-cyclohexane]-2-yl)propanoate?
The IUPAC name of ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrospiro[7,8-dihydro-6H-naphthalene-5,1'-cyclohexane]-2-yl)propanoate (CID 10742639) is ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrospiro[7,8-dihydro-6H-naphthalene-5,1'-cyclohexane]-2-yl)propanoate.
What is the SMILES notation for ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrospiro[7,8-dihydro-6H-naphthalene-5,1'-cyclohexane]-2-yl)propanoate?
The canonical SMILES for ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrospiro[7,8-dihydro-6H-naphthalene-5,1'-cyclohexane]-2-yl)propanoate is CCOC(=O)C(Cc1cc2c(cc1[N+](=O)[O-])C1(CCCCC1)CCC2)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrospiro[7,8-dihydro-6H-naphthalene-5,1'-cyclohexane]-2-yl)propanoate?
The InChIKey is HJTDIRDTHHGEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O6/c1-5-32-22(28)20(26-23(29)33-24(2,3)4)15-18-14-17-10-9-13-25(11-7-6-8-12-25)19(17)16-21(18)27(30)31/h14,16,20H,5-13,15H2,1-4H3,(H,26,29).
What are the key properties of ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrospiro[7,8-dihydro-6H-naphthalene-5,1'-cyclohexane]-2-yl)propanoate?
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrospiro[7,8-dihydro-6H-naphthalene-5,1'-cyclohexane]-2-yl)propanoate has a molecular weight of 460.57 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrospiro[7,8-dihydro-6H-naphthalene-5,1'-cyclohexane]-2-yl)propanoate is sourced from PubChem (CID 10742639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).