[2,6-difluoro-4-(propan-2-ylcarbamoyloxymethyl)phenyl] 2-methylpropanoate

C15H19F2NO4 — CID 170256035

IUPAC[2,6-difluoro-4-(propan-2-ylcarbamoyloxymethyl)phenyl] 2-methylpropanoate
SMILESCC(C)NC(=O)OCc1cc(F)c(OC(=O)C(C)C)c(F)c1
InChIInChI=1S/C15H19F2NO4/c1-8(2)14(19)22-13-11(16)5-10(6-12(13)17)7-21-15(20)18-9(3)4/h5-6,8-9H,7H2,1-4H3,(H,18,20)
InChIKeyIOJNOIOJIZYTAE-UHFFFAOYSA-N
MW315.32 g/mol
LogP3.16
Rot. Bonds5

About [2,6-difluoro-4-(propan-2-ylcarbamoyloxymethyl)phenyl] 2-methylpropanoate

[2,6-difluoro-4-(propan-2-ylcarbamoyloxymethyl)phenyl] 2-methylpropanoate (PubChem CID 170256035) has the molecular formula C15H19F2NO4 and a molecular weight of 315.32 g/mol. Its IUPAC name is [2,6-difluoro-4-(propan-2-ylcarbamoyloxymethyl)phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2,6-difluoro-4-(propan-2-ylcarbamoyloxymethyl)phenyl] 2-methylpropanoate
PubChem CID170256035
Molecular FormulaC15H19F2NO4
Molecular Weight315.32 g/mol
Exact Mass315.13
IUPAC Name[2,6-difluoro-4-(propan-2-ylcarbamoyloxymethyl)phenyl] 2-methylpropanoate
SMILESCC(C)NC(=O)OCc1cc(F)c(OC(=O)C(C)C)c(F)c1
InChIInChI=1S/C15H19F2NO4/c1-8(2)14(19)22-13-11(16)5-10(6-12(13)17)7-21-15(20)18-9(3)4/h5-6,8-9H,7H2,1-4H3,(H,18,20)
InChIKeyIOJNOIOJIZYTAE-UHFFFAOYSA-N
XLogP3.16
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

furan-3-ylmethyl N-propan-2-ylcarbamate
CID 58805073
(3-methoxyphenyl)methyl N-propan-2-ylcarbamate
CID 23548690
(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 11350929
2-[2,6-difluoro-4-(hydroxymethyl)phenoxy]-N-propan-2-ylacetamide
CID 79888347
(4-fluorophenyl) (2R,3S)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 101057375
methyl 3-(2,5-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 66639100
(2R)-2-methyl-3-(phenylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)butanoic acid
CID 66771528
[4-[(3,6-dimethoxyacridin-9-yl)amino]phenyl]methyl N-propan-2-ylcarbamate
CID 19749280
[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonous acid
CID 21325852
1-(4,6-difluoro-1-benzofuran-2-yl)-2-methylpropan-1-one
CID 65428233
[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl N-propan-2-ylcarbamate
CID 166559367
benzyl N-[(1S)-1-(3-fluorophenyl)ethyl]carbamate
CID 130581025

Frequently Asked Questions

What is the IUPAC name of [2,6-difluoro-4-(propan-2-ylcarbamoyloxymethyl)phenyl] 2-methylpropanoate?
The IUPAC name of [2,6-difluoro-4-(propan-2-ylcarbamoyloxymethyl)phenyl] 2-methylpropanoate (CID 170256035) is [2,6-difluoro-4-(propan-2-ylcarbamoyloxymethyl)phenyl] 2-methylpropanoate.
What is the SMILES notation for [2,6-difluoro-4-(propan-2-ylcarbamoyloxymethyl)phenyl] 2-methylpropanoate?
The canonical SMILES for [2,6-difluoro-4-(propan-2-ylcarbamoyloxymethyl)phenyl] 2-methylpropanoate is CC(C)NC(=O)OCc1cc(F)c(OC(=O)C(C)C)c(F)c1.
What is the InChIKey of [2,6-difluoro-4-(propan-2-ylcarbamoyloxymethyl)phenyl] 2-methylpropanoate?
The InChIKey is IOJNOIOJIZYTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO4/c1-8(2)14(19)22-13-11(16)5-10(6-12(13)17)7-21-15(20)18-9(3)4/h5-6,8-9H,7H2,1-4H3,(H,18,20).
What are the key properties of [2,6-difluoro-4-(propan-2-ylcarbamoyloxymethyl)phenyl] 2-methylpropanoate?
[2,6-difluoro-4-(propan-2-ylcarbamoyloxymethyl)phenyl] 2-methylpropanoate has a molecular weight of 315.32 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-difluoro-4-(propan-2-ylcarbamoyloxymethyl)phenyl] 2-methylpropanoate is sourced from PubChem (CID 170256035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).