tert-butyl N-[1,1,1-trifluoro-5-[(3-methoxyphenyl)methylamino]-4,5-dioxopentan-3-yl]carbamate

C18H23F3N2O5 — CID 21258992

IUPACtert-butyl N-[1,1,1-trifluoro-5-[(3-methoxyphenyl)methylamino]-4,5-dioxopentan-3-yl]carbamate
SMILESCOc1cccc(CNC(=O)C(=O)C(CC(F)(F)F)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H23F3N2O5/c1-17(2,3)28-16(26)23-13(9-18(19,20)21)14(24)15(25)22-10-11-6-5-7-12(8-11)27-4/h5-8,13H,9-10H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyKZWRDGQQQLNUNA-UHFFFAOYSA-N
MW404.39 g/mol
LogP2.73
Rot. Bonds7

About tert-butyl N-[1,1,1-trifluoro-5-[(3-methoxyphenyl)methylamino]-4,5-dioxopentan-3-yl]carbamate

tert-butyl N-[1,1,1-trifluoro-5-[(3-methoxyphenyl)methylamino]-4,5-dioxopentan-3-yl]carbamate (PubChem CID 21258992) has the molecular formula C18H23F3N2O5 and a molecular weight of 404.39 g/mol. Its IUPAC name is tert-butyl N-[1,1,1-trifluoro-5-[(3-methoxyphenyl)methylamino]-4,5-dioxopentan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1,1,1-trifluoro-5-[(3-methoxyphenyl)methylamino]-4,5-dioxopentan-3-yl]carbamate
PubChem CID21258992
Molecular FormulaC18H23F3N2O5
Molecular Weight404.39 g/mol
Exact Mass404.16
IUPAC Nametert-butyl N-[1,1,1-trifluoro-5-[(3-methoxyphenyl)methylamino]-4,5-dioxopentan-3-yl]carbamate
SMILESCOc1cccc(CNC(=O)C(=O)C(CC(F)(F)F)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H23F3N2O5/c1-17(2,3)28-16(26)23-13(9-18(19,20)21)14(24)15(25)22-10-11-6-5-7-12(8-11)27-4/h5-8,13H,9-10H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyKZWRDGQQQLNUNA-UHFFFAOYSA-N
XLogP2.73
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-amino-5,5,5-trifluoro-N-[(3-methoxyphenyl)methyl]-2-oxopentanamide
CID 21259011
tert-butyl N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamate
CID 58686888
3,3,3-trifluoro-N-[(3-methoxyphenyl)methyl]propanamide
CID 51076753
tert-butyl N-[1-amino-3-(3-methoxyphenyl)propan-2-yl]carbamate
CID 84730445
ethane;2,2,2-trifluoro-N-[(3-methoxyphenyl)methyl]acetamide
CID 143097704
tert-butyl N-[(2R)-1-[(3-methoxyphenyl)methoxy]propan-2-yl]carbamate
CID 71077122
N'-[(3-methoxyphenyl)methyl]-N-methyloxamide
CID 2206408
N'-[(3-methoxyphenyl)methyl]oxamide
CID 69052749
N-[(3-methoxyphenyl)methyl]-N'-(2-methylpropyl)oxamide
CID 44902382
tert-butyl N-[(3R)-3-hydroxy-4-(3-methoxyphenyl)butyl]carbamate
CID 129406598
(2S)-2-[(3-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417738
tert-butyl 2-[(3-methoxyphenyl)methylamino]acetate
CID 18698419

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1,1,1-trifluoro-5-[(3-methoxyphenyl)methylamino]-4,5-dioxopentan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1,1,1-trifluoro-5-[(3-methoxyphenyl)methylamino]-4,5-dioxopentan-3-yl]carbamate (CID 21258992) is tert-butyl N-[1,1,1-trifluoro-5-[(3-methoxyphenyl)methylamino]-4,5-dioxopentan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1,1,1-trifluoro-5-[(3-methoxyphenyl)methylamino]-4,5-dioxopentan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1,1,1-trifluoro-5-[(3-methoxyphenyl)methylamino]-4,5-dioxopentan-3-yl]carbamate is COc1cccc(CNC(=O)C(=O)C(CC(F)(F)F)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[1,1,1-trifluoro-5-[(3-methoxyphenyl)methylamino]-4,5-dioxopentan-3-yl]carbamate?
The InChIKey is KZWRDGQQQLNUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O5/c1-17(2,3)28-16(26)23-13(9-18(19,20)21)14(24)15(25)22-10-11-6-5-7-12(8-11)27-4/h5-8,13H,9-10H2,1-4H3,(H,22,25)(H,23,26).
What are the key properties of tert-butyl N-[1,1,1-trifluoro-5-[(3-methoxyphenyl)methylamino]-4,5-dioxopentan-3-yl]carbamate?
tert-butyl N-[1,1,1-trifluoro-5-[(3-methoxyphenyl)methylamino]-4,5-dioxopentan-3-yl]carbamate has a molecular weight of 404.39 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1,1,1-trifluoro-5-[(3-methoxyphenyl)methylamino]-4,5-dioxopentan-3-yl]carbamate is sourced from PubChem (CID 21258992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).