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

C20H30FN3O4 — CID 130381539

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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Related Compounds

tert-butyl N-[1-(3-ethyl-4-fluorophenyl)-3-[ethyl(2-hydroxyethyl)amino]-3-oxopropyl]carbamate
CID 130381540
tert-butyl N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]carbamate
CID 125041772
3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734583
ethyl 3-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18614834
methyl (3R)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118046253
3-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10542305
ethyl (3S)-3-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86587223
(3R)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7062318
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfanylphenyl)propanoic acid
CID 2756812
(3S)-3-(3,4-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7010139
tert-butyl N-[1-(3,5-difluorophenyl)propyl]carbamate
CID 123415013
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 2766034

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).