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Tert-butyl N-[1-(3-ethyl-4-fluorophenyl)-3-[ethyl(2-nitrosoethyl)amino]-3-oxopropyl]carbamate

C20H30FN3O4 — CID 130381539

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl N-[1-(3-ethyl-4-fluorophenyl)-3-[ethyl(2-nitrosoethyl)amino]-3-oxopropyl]carbamate
SMILESCCc1cc(C(CC(=O)N(CC)CCN=O)NC(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C20H30FN3O4/c1-6-14-12-15(8-9-16(14)21)17(23-19(26)28-20(3,4)5)13-18(25)24(7-2)11-10-22-27/h8-9,12,17H,6-7,10-11,13H2,1-5H3,(H,23,26)
InChIKeyAJUFOTOUTAVPAD-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.96
Rot. Bonds9

About Tert-butyl N-[1-(3-ethyl-4-fluorophenyl)-3-[ethyl(2-nitrosoethyl)amino]-3-oxopropyl]carbamate

Tert-butyl N-[1-(3-ethyl-4-fluorophenyl)-3-[ethyl(2-nitrosoethyl)amino]-3-oxopropyl]carbamate (PubChem CID 130381539) has the molecular formula C20H30FN3O4 and a molecular weight of 395.48 g/mol. Its IUPAC name is tert-butyl N-[1-(3-ethyl-4-fluorophenyl)-3-[ethyl(2-nitrosoethyl)amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound NameTert-butyl N-[1-(3-ethyl-4-fluorophenyl)-3-[ethyl(2-nitrosoethyl)amino]-3-oxopropyl]carbamate
PubChem CID130381539
Molecular FormulaC20H30FN3O4
Molecular Weight395.48 g/mol
Exact Mass395.22
IUPAC Nametert-butyl N-[1-(3-ethyl-4-fluorophenyl)-3-[ethyl(2-nitrosoethyl)amino]-3-oxopropyl]carbamate
SMILESCCc1cc(C(CC(=O)N(CC)CCN=O)NC(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C20H30FN3O4/c1-6-14-12-15(8-9-16(14)21)17(23-19(26)28-20(3,4)5)13-18(25)24(7-2)11-10-22-27/h8-9,12,17H,6-7,10-11,13H2,1-5H3,(H,23,26)
InChIKeyAJUFOTOUTAVPAD-UHFFFAOYSA-N
XLogP3.96
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[1-(3-ethyl-4-fluorophenyl)-3-[ethyl(2-nitrosoethyl)amino]-3-oxopropyl]carbamate?
The IUPAC name of Tert-butyl N-[1-(3-ethyl-4-fluorophenyl)-3-[ethyl(2-nitrosoethyl)amino]-3-oxopropyl]carbamate (CID 130381539) is tert-butyl N-[1-(3-ethyl-4-fluorophenyl)-3-[ethyl(2-nitrosoethyl)amino]-3-oxopropyl]carbamate.
What is the SMILES notation for Tert-butyl N-[1-(3-ethyl-4-fluorophenyl)-3-[ethyl(2-nitrosoethyl)amino]-3-oxopropyl]carbamate?
The canonical SMILES for Tert-butyl N-[1-(3-ethyl-4-fluorophenyl)-3-[ethyl(2-nitrosoethyl)amino]-3-oxopropyl]carbamate is CCc1cc(C(CC(=O)N(CC)CCN=O)NC(=O)OC(C)(C)C)ccc1F.
What is the InChIKey of Tert-butyl N-[1-(3-ethyl-4-fluorophenyl)-3-[ethyl(2-nitrosoethyl)amino]-3-oxopropyl]carbamate?
The InChIKey is AJUFOTOUTAVPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN3O4/c1-6-14-12-15(8-9-16(14)21)17(23-19(26)28-20(3,4)5)13-18(25)24(7-2)11-10-22-27/h8-9,12,17H,6-7,10-11,13H2,1-5H3,(H,23,26).
What are the key properties of Tert-butyl N-[1-(3-ethyl-4-fluorophenyl)-3-[ethyl(2-nitrosoethyl)amino]-3-oxopropyl]carbamate?
Tert-butyl N-[1-(3-ethyl-4-fluorophenyl)-3-[ethyl(2-nitrosoethyl)amino]-3-oxopropyl]carbamate has a molecular weight of 395.48 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl N-[1-(3-ethyl-4-fluorophenyl)-3-[ethyl(2-nitrosoethyl)amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 130381539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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