tert-butyl N-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluorophenyl)-2-nitrophenyl]carbamate

C24H28FN3O6 — CID 70001767

IUPACtert-butyl N-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluorophenyl)-2-nitrophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(N2CCC3(CC2)OCCO3)c(-c2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H28FN3O6/c1-23(2,3)34-22(29)26-19-15-20(27-10-8-24(9-11-27)32-12-13-33-24)18(14-21(19)28(30)31)16-4-6-17(25)7-5-16/h4-7,14-15H,8-13H2,1-3H3,(H,26,29)
InChIKeyBVQPNXUZFDWHSU-UHFFFAOYSA-N
MW473.50 g/mol
LogP5.09
Rot. Bonds4

About tert-butyl N-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluorophenyl)-2-nitrophenyl]carbamate

tert-butyl N-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluorophenyl)-2-nitrophenyl]carbamate (PubChem CID 70001767) has the molecular formula C24H28FN3O6 and a molecular weight of 473.50 g/mol. Its IUPAC name is tert-butyl N-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluorophenyl)-2-nitrophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluorophenyl)-2-nitrophenyl]carbamate
PubChem CID70001767
Molecular FormulaC24H28FN3O6
Molecular Weight473.50 g/mol
Exact Mass473.20
IUPAC Nametert-butyl N-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluorophenyl)-2-nitrophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(N2CCC3(CC2)OCCO3)c(-c2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H28FN3O6/c1-23(2,3)34-22(29)26-19-15-20(27-10-8-24(9-11-27)32-12-13-33-24)18(14-21(19)28(30)31)16-4-6-17(25)7-5-16/h4-7,14-15H,8-13H2,1-3H3,(H,26,29)
InChIKeyBVQPNXUZFDWHSU-UHFFFAOYSA-N
XLogP5.09
TPSA103.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.50
LogP ≤ 55.09
H-Bond Donors ≤ 51
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

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tert-butyl N-[5-(cyclohexen-1-yl)-2-nitrophenyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluorophenyl)-2-nitrophenyl]carbamate?
The IUPAC name of tert-butyl N-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluorophenyl)-2-nitrophenyl]carbamate (CID 70001767) is tert-butyl N-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluorophenyl)-2-nitrophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluorophenyl)-2-nitrophenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluorophenyl)-2-nitrophenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(N2CCC3(CC2)OCCO3)c(-c2ccc(F)cc2)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluorophenyl)-2-nitrophenyl]carbamate?
The InChIKey is BVQPNXUZFDWHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O6/c1-23(2,3)34-22(29)26-19-15-20(27-10-8-24(9-11-27)32-12-13-33-24)18(14-21(19)28(30)31)16-4-6-17(25)7-5-16/h4-7,14-15H,8-13H2,1-3H3,(H,26,29).
What are the key properties of tert-butyl N-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluorophenyl)-2-nitrophenyl]carbamate?
tert-butyl N-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluorophenyl)-2-nitrophenyl]carbamate has a molecular weight of 473.50 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluorophenyl)-2-nitrophenyl]carbamate is sourced from PubChem (CID 70001767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).