(2,3,4,5,6-pentafluorophenyl) 3-methyl-3-(methylamino)-2-(phenylmethoxycarbonylamino)butanoate

C20H19F5N2O4 — CID 59417479

IUPAC(2,3,4,5,6-pentafluorophenyl) 3-methyl-3-(methylamino)-2-(phenylmethoxycarbonylamino)butanoate
SMILESCNC(C)(C)C(NC(=O)OCc1ccccc1)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C20H19F5N2O4/c1-20(2,26-3)17(27-19(29)30-9-10-7-5-4-6-8-10)18(28)31-16-14(24)12(22)11(21)13(23)15(16)25/h4-8,17,26H,9H2,1-3H3,(H,27,29)
InChIKeyHTZMEFNHBNBHKV-UHFFFAOYSA-N
MW446.37 g/mol
LogP3.58
Rot. Bonds7

About (2,3,4,5,6-pentafluorophenyl) 3-methyl-3-(methylamino)-2-(phenylmethoxycarbonylamino)butanoate

(2,3,4,5,6-pentafluorophenyl) 3-methyl-3-(methylamino)-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 59417479) has the molecular formula C20H19F5N2O4 and a molecular weight of 446.37 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-methyl-3-(methylamino)-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 3-methyl-3-(methylamino)-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID59417479
Molecular FormulaC20H19F5N2O4
Molecular Weight446.37 g/mol
Exact Mass446.13
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 3-methyl-3-(methylamino)-2-(phenylmethoxycarbonylamino)butanoate
SMILESCNC(C)(C)C(NC(=O)OCc1ccccc1)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C20H19F5N2O4/c1-20(2,26-3)17(27-19(29)30-9-10-7-5-4-6-8-10)18(28)31-16-14(24)12(22)11(21)13(23)15(16)25/h4-8,17,26H,9H2,1-3H3,(H,27,29)
InChIKeyHTZMEFNHBNBHKV-UHFFFAOYSA-N
XLogP3.58
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.37
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 11350929
methyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate
CID 11077150
3-methyl-2-(phenylmethoxycarbonylamino)-3-sulfanylbutanoic acid
CID 19702969
(3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 91182663
ethyl 3-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 57331908
benzyl N-[3-(4-fluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 141026809
(3S)-2,2-dimethyl-3-phenyl-3-(phenylmethoxycarbonylamino)propanoic acid
CID 124868117
benzyl N-[(2S)-1-(benzhydrylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 18667067
methyl 3,3-dimethyl-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 15295900
benzyl N-(4-hydroxy-4-methylpentan-2-yl)carbamate
CID 131182059
benzyl N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]carbamate
CID 59064326
(2R)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 7020253

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-methyl-3-(methylamino)-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-methyl-3-(methylamino)-2-(phenylmethoxycarbonylamino)butanoate (CID 59417479) is (2,3,4,5,6-pentafluorophenyl) 3-methyl-3-(methylamino)-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3-methyl-3-(methylamino)-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-methyl-3-(methylamino)-2-(phenylmethoxycarbonylamino)butanoate is CNC(C)(C)C(NC(=O)OCc1ccccc1)C(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3-methyl-3-(methylamino)-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is HTZMEFNHBNBHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F5N2O4/c1-20(2,26-3)17(27-19(29)30-9-10-7-5-4-6-8-10)18(28)31-16-14(24)12(22)11(21)13(23)15(16)25/h4-8,17,26H,9H2,1-3H3,(H,27,29).
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3-methyl-3-(methylamino)-2-(phenylmethoxycarbonylamino)butanoate?
(2,3,4,5,6-pentafluorophenyl) 3-methyl-3-(methylamino)-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 446.37 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 3-methyl-3-(methylamino)-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 59417479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).