tert-butyl formate;6-[(4-nitropyrazol-1-yl)-phenylmethyl]-4-thia-1-azabicyclo[3.1.0]hexane

C19H24N4O4S — CID 174757372

IUPACtert-butyl formate;6-[(4-nitropyrazol-1-yl)-phenylmethyl]-4-thia-1-azabicyclo[3.1.0]hexane
SMILESCC(C)(C)OC=O.O=[N+]([O-])c1cnn(C(c2ccccc2)C2C3SCCN32)c1
InChIInChI=1S/C14H14N4O2S.C5H10O2/c19-18(20)11-8-15-17(9-11)12(10-4-2-1-3-5-10)13-14-16(13)6-7-21-14;1-5(2,3)7-4-6/h1-5,8-9,12-14H,6-7H2;4H,1-3H3
InChIKeyPOZDKRJIIXLGAB-UHFFFAOYSA-N
MW404.49 g/mol
LogP3.10
Rot. Bonds5

About tert-butyl formate;6-[(4-nitropyrazol-1-yl)-phenylmethyl]-4-thia-1-azabicyclo[3.1.0]hexane

tert-butyl formate;6-[(4-nitropyrazol-1-yl)-phenylmethyl]-4-thia-1-azabicyclo[3.1.0]hexane (PubChem CID 174757372) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is tert-butyl formate;6-[(4-nitropyrazol-1-yl)-phenylmethyl]-4-thia-1-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Nametert-butyl formate;6-[(4-nitropyrazol-1-yl)-phenylmethyl]-4-thia-1-azabicyclo[3.1.0]hexane
PubChem CID174757372
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC Nametert-butyl formate;6-[(4-nitropyrazol-1-yl)-phenylmethyl]-4-thia-1-azabicyclo[3.1.0]hexane
SMILESCC(C)(C)OC=O.O=[N+]([O-])c1cnn(C(c2ccccc2)C2C3SCCN32)c1
InChIInChI=1S/C14H14N4O2S.C5H10O2/c19-18(20)11-8-15-17(9-11)12(10-4-2-1-3-5-10)13-14-16(13)6-7-21-14;1-5(2,3)7-4-6/h1-5,8-9,12-14H,6-7H2;4H,1-3H3
InChIKeyPOZDKRJIIXLGAB-UHFFFAOYSA-N
XLogP3.10
TPSA90.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;6-[(4-nitropyrazol-1-yl)-phenylmethyl]-4-thia-1-azabicyclo[3.1.0]hexane?
The IUPAC name of tert-butyl formate;6-[(4-nitropyrazol-1-yl)-phenylmethyl]-4-thia-1-azabicyclo[3.1.0]hexane (CID 174757372) is tert-butyl formate;6-[(4-nitropyrazol-1-yl)-phenylmethyl]-4-thia-1-azabicyclo[3.1.0]hexane.
What is the SMILES notation for tert-butyl formate;6-[(4-nitropyrazol-1-yl)-phenylmethyl]-4-thia-1-azabicyclo[3.1.0]hexane?
The canonical SMILES for tert-butyl formate;6-[(4-nitropyrazol-1-yl)-phenylmethyl]-4-thia-1-azabicyclo[3.1.0]hexane is CC(C)(C)OC=O.O=[N+]([O-])c1cnn(C(c2ccccc2)C2C3SCCN32)c1.
What is the InChIKey of tert-butyl formate;6-[(4-nitropyrazol-1-yl)-phenylmethyl]-4-thia-1-azabicyclo[3.1.0]hexane?
The InChIKey is POZDKRJIIXLGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S.C5H10O2/c19-18(20)11-8-15-17(9-11)12(10-4-2-1-3-5-10)13-14-16(13)6-7-21-14;1-5(2,3)7-4-6/h1-5,8-9,12-14H,6-7H2;4H,1-3H3.
What are the key properties of tert-butyl formate;6-[(4-nitropyrazol-1-yl)-phenylmethyl]-4-thia-1-azabicyclo[3.1.0]hexane?
tert-butyl formate;6-[(4-nitropyrazol-1-yl)-phenylmethyl]-4-thia-1-azabicyclo[3.1.0]hexane has a molecular weight of 404.49 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;6-[(4-nitropyrazol-1-yl)-phenylmethyl]-4-thia-1-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 174757372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).