tert-butyl N-(5-fluoro-4-morpholin-4-yl-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C20H28FN3O7 — CID 171736036

IUPACtert-butyl N-(5-fluoro-4-morpholin-4-yl-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(F)c(N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H28FN3O7/c1-19(2,3)30-17(25)23(18(26)31-20(4,5)6)15-11-13(21)14(12-16(15)24(27)28)22-7-9-29-10-8-22/h11-12H,7-10H2,1-6H3
InChIKeyWEZHLCPMMUGUOM-UHFFFAOYSA-N
MW441.46 g/mol
LogP4.25
Rot. Bonds3

About tert-butyl N-(5-fluoro-4-morpholin-4-yl-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-(5-fluoro-4-morpholin-4-yl-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 171736036) has the molecular formula C20H28FN3O7 and a molecular weight of 441.46 g/mol. Its IUPAC name is tert-butyl N-(5-fluoro-4-morpholin-4-yl-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-fluoro-4-morpholin-4-yl-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID171736036
Molecular FormulaC20H28FN3O7
Molecular Weight441.46 g/mol
Exact Mass441.19
IUPAC Nametert-butyl N-(5-fluoro-4-morpholin-4-yl-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(F)c(N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H28FN3O7/c1-19(2,3)30-17(25)23(18(26)31-20(4,5)6)15-11-13(21)14(12-16(15)24(27)28)22-7-9-29-10-8-22/h11-12H,7-10H2,1-6H3
InChIKeyWEZHLCPMMUGUOM-UHFFFAOYSA-N
XLogP4.25
TPSA111.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-morpholin-4-yl-2-nitrophenyl)carbamate;4-morpholin-4-yl-2-nitroaniline
CID 160578093
4-(5-bromo-2-fluoro-4-nitrophenyl)morpholine
CID 2871883
4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)morpholine
CID 2872322
methyl 2-fluoro-5-morpholin-4-yl-4-nitrobenzoate
CID 104699514
2-fluoro-5-morpholin-4-yl-4-nitrobenzoic acid
CID 104699515
tert-butyl N-(2-fluoro-6-nitrophenyl)-N-methylcarbamate
CID 171544361
tert-butyl N-[4-(4-ethylpiperazin-1-yl)-2-nitrophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 141498164
methyl 2-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-morpholin-4-ylanilino]acetate
CID 66700410
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 4791635
tert-butyl N-(3-fluoro-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 137333153
tert-butyl N-(3-morpholin-4-yl-2-nitrophenyl)carbamate
CID 175353189
4-morpholin-4-yl-5-nitrophthalic acid
CID 4615082

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-fluoro-4-morpholin-4-yl-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-(5-fluoro-4-morpholin-4-yl-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 171736036) is tert-butyl N-(5-fluoro-4-morpholin-4-yl-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-(5-fluoro-4-morpholin-4-yl-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-(5-fluoro-4-morpholin-4-yl-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(F)c(N2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-(5-fluoro-4-morpholin-4-yl-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is WEZHLCPMMUGUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O7/c1-19(2,3)30-17(25)23(18(26)31-20(4,5)6)15-11-13(21)14(12-16(15)24(27)28)22-7-9-29-10-8-22/h11-12H,7-10H2,1-6H3.
What are the key properties of tert-butyl N-(5-fluoro-4-morpholin-4-yl-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-(5-fluoro-4-morpholin-4-yl-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 441.46 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-fluoro-4-morpholin-4-yl-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 171736036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).