tert-butyl pyrrolidine-1-carboxylate;ethane;1-ethylsulfanyl-4-nitrobenzene

C19H32N2O4S — CID 143596230

IUPACtert-butyl pyrrolidine-1-carboxylate;ethane;1-ethylsulfanyl-4-nitrobenzene
SMILESCC.CC(C)(C)OC(=O)N1CCCC1.CCSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H17NO2.C8H9NO2S.C2H6/c1-9(2,3)12-8(11)10-6-4-5-7-10;1-2-12-8-5-3-7(4-6-8)9(10)11;1-2/h4-7H2,1-3H3;3-6H,2H2,1H3;1-2H3
InChIKeyISTXJNDWHSHMCD-UHFFFAOYSA-N
MW384.54 g/mol
LogP5.75
Rot. Bonds3

About tert-butyl pyrrolidine-1-carboxylate;ethane;1-ethylsulfanyl-4-nitrobenzene

tert-butyl pyrrolidine-1-carboxylate;ethane;1-ethylsulfanyl-4-nitrobenzene (PubChem CID 143596230) has the molecular formula C19H32N2O4S and a molecular weight of 384.54 g/mol. Its IUPAC name is tert-butyl pyrrolidine-1-carboxylate;ethane;1-ethylsulfanyl-4-nitrobenzene.

Molecular Properties

Compound Nametert-butyl pyrrolidine-1-carboxylate;ethane;1-ethylsulfanyl-4-nitrobenzene
PubChem CID143596230
Molecular FormulaC19H32N2O4S
Molecular Weight384.54 g/mol
Exact Mass384.21
IUPAC Nametert-butyl pyrrolidine-1-carboxylate;ethane;1-ethylsulfanyl-4-nitrobenzene
SMILESCC.CC(C)(C)OC(=O)N1CCCC1.CCSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H17NO2.C8H9NO2S.C2H6/c1-9(2,3)12-8(11)10-6-4-5-7-10;1-2-12-8-5-3-7(4-6-8)9(10)11;1-2/h4-7H2,1-3H3;3-6H,2H2,1H3;1-2H3
InChIKeyISTXJNDWHSHMCD-UHFFFAOYSA-N
XLogP5.75
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.54
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[(4-nitrophenyl)methyl]-3-oxopiperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl pyrrolidine-1-carboxylate;ethane;1-ethylsulfanyl-4-nitrobenzene?
The IUPAC name of tert-butyl pyrrolidine-1-carboxylate;ethane;1-ethylsulfanyl-4-nitrobenzene (CID 143596230) is tert-butyl pyrrolidine-1-carboxylate;ethane;1-ethylsulfanyl-4-nitrobenzene.
What is the SMILES notation for tert-butyl pyrrolidine-1-carboxylate;ethane;1-ethylsulfanyl-4-nitrobenzene?
The canonical SMILES for tert-butyl pyrrolidine-1-carboxylate;ethane;1-ethylsulfanyl-4-nitrobenzene is CC.CC(C)(C)OC(=O)N1CCCC1.CCSc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl pyrrolidine-1-carboxylate;ethane;1-ethylsulfanyl-4-nitrobenzene?
The InChIKey is ISTXJNDWHSHMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2.C8H9NO2S.C2H6/c1-9(2,3)12-8(11)10-6-4-5-7-10;1-2-12-8-5-3-7(4-6-8)9(10)11;1-2/h4-7H2,1-3H3;3-6H,2H2,1H3;1-2H3.
What are the key properties of tert-butyl pyrrolidine-1-carboxylate;ethane;1-ethylsulfanyl-4-nitrobenzene?
tert-butyl pyrrolidine-1-carboxylate;ethane;1-ethylsulfanyl-4-nitrobenzene has a molecular weight of 384.54 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl pyrrolidine-1-carboxylate;ethane;1-ethylsulfanyl-4-nitrobenzene is sourced from PubChem (CID 143596230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).