tert-butyl N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-fluorophenyl]carbamate

C18H21FN2O6 — CID 168537909

IUPACtert-butyl N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1F
InChIInChI=1S/C18H21FN2O6/c1-17(2,3)27-16(24)21-13-7-6-10(8-12(13)19)20-9-11-14(22)25-18(4,5)26-15(11)23/h6-9,20H,1-5H3,(H,21,24)
InChIKeyIZGAFVSVANAUHS-UHFFFAOYSA-N
MW380.37 g/mol
LogP3.30
Rot. Bonds3

About tert-butyl N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-fluorophenyl]carbamate

tert-butyl N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-fluorophenyl]carbamate (PubChem CID 168537909) has the molecular formula C18H21FN2O6 and a molecular weight of 380.37 g/mol. Its IUPAC name is tert-butyl N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-fluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-fluorophenyl]carbamate
PubChem CID168537909
Molecular FormulaC18H21FN2O6
Molecular Weight380.37 g/mol
Exact Mass380.14
IUPAC Nametert-butyl N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1F
InChIInChI=1S/C18H21FN2O6/c1-17(2,3)27-16(24)21-13-7-6-10(8-12(13)19)20-9-11-14(22)25-18(4,5)26-15(11)23/h6-9,20H,1-5H3,(H,21,24)
InChIKeyIZGAFVSVANAUHS-UHFFFAOYSA-N
XLogP3.30
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxyphenyl]acetamide
CID 168537431
tert-butyl N-[2-fluoro-4-[[4-[[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-2,5-dimethylbenzoyl]amino]phenyl]carbamate
CID 166779946
tert-butyl N-(4-bromo-2-fluorophenyl)carbamate
CID 22736228
tert-butyl N-[1-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-fluorophenyl]piperidin-4-yl]carbamate
CID 168538899
tert-butyl N-[2-fluoro-4-(3-hydroxyprop-1-enyl)phenyl]carbamate
CID 169454209
ethyl N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]carbamate
CID 168537145
N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-fluorophenyl]propanamide
CID 168538836
N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxyphenyl]-2-methoxyacetamide
CID 168537121
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoic acid
CID 3236330
tert-butyl N-[4-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-fluorophenyl]carbamate
CID 137353517
5-[[3-fluoro-4-(oxetan-3-yloxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537955
2-tert-butyl-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]isoindole-1,3-dione
CID 168539794

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-fluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-fluorophenyl]carbamate (CID 168537909) is tert-butyl N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-fluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-fluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-fluorophenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1F.
What is the InChIKey of tert-butyl N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-fluorophenyl]carbamate?
The InChIKey is IZGAFVSVANAUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O6/c1-17(2,3)27-16(24)21-13-7-6-10(8-12(13)19)20-9-11-14(22)25-18(4,5)26-15(11)23/h6-9,20H,1-5H3,(H,21,24).
What are the key properties of tert-butyl N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-fluorophenyl]carbamate?
tert-butyl N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-fluorophenyl]carbamate has a molecular weight of 380.37 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-fluorophenyl]carbamate is sourced from PubChem (CID 168537909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).