(1,3-dioxoisoindol-2-yl) 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate

C19H20F2N2O6 — CID 170335608

IUPAC(1,3-dioxoisoindol-2-yl) 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
SMILESCC(C)(C)OC(=O)NC1CC(F)(F)CC1C(=O)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H20F2N2O6/c1-18(2,3)28-17(27)22-13-9-19(20,21)8-12(13)16(26)29-23-14(24)10-6-4-5-7-11(10)15(23)25/h4-7,12-13H,8-9H2,1-3H3,(H,22,27)
InChIKeyWUFRGFYILAUNHM-UHFFFAOYSA-N
MW410.37 g/mol
LogP2.68
Rot. Bonds3

About (1,3-dioxoisoindol-2-yl) 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate

(1,3-dioxoisoindol-2-yl) 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate (PubChem CID 170335608) has the molecular formula C19H20F2N2O6 and a molecular weight of 410.37 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
PubChem CID170335608
Molecular FormulaC19H20F2N2O6
Molecular Weight410.37 g/mol
Exact Mass410.13
IUPAC Name(1,3-dioxoisoindol-2-yl) 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
SMILESCC(C)(C)OC(=O)NC1CC(F)(F)CC1C(=O)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H20F2N2O6/c1-18(2,3)28-17(27)22-13-9-19(20,21)8-12(13)16(26)29-23-14(24)10-6-4-5-7-11(10)15(23)25/h4-7,12-13H,8-9H2,1-3H3,(H,22,27)
InChIKeyWUFRGFYILAUNHM-UHFFFAOYSA-N
XLogP2.68
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.37
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

cis-(1,3-dioxoisoindol-2-yl) (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooctane-1-carboxylate
CID 178195175
(1,3-dioxoisoindol-2-yl) 3,3-difluorocyclobutane-1-carboxylate;ethane
CID 177047488
(1,3-dioxoisoindol-2-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 162341735
tert-butyl N-[(2R)-2-(1,3-dioxoisoindol-2-yl)cyclohexyl]carbamate
CID 163830103
1-O-tert-butyl 2-O-(1,3-dioxoisoindol-2-yl) pyrrolidine-1,2-dicarboxylate
CID 132533225
tert-butyl N-[4-(1,3-dioxoisoindol-2-yl)piperidin-3-yl]carbamate
CID 131732939
(1,3-dioxoisoindol-2-yl) 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate
CID 142436754
tert-butyl N-[4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexyl]carbamate
CID 23298141
1-O-tert-butyl 2-O-(1,3-dioxoisoindol-2-yl) (2R,4S)-4-ethylpiperidine-1,2-dicarboxylate
CID 178202377
(1,3-dioxoisoindol-2-yl) (3S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-3-carboxylate
CID 178193977
cis-(1S,2R)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 138597999
3-O-(1,3-dioxoisoindol-2-yl) 1-O-methyl cyclopentane-1,3-dicarboxylate
CID 162341751

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl) 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate (CID 170335608) is (1,3-dioxoisoindol-2-yl) 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate is CC(C)(C)OC(=O)NC1CC(F)(F)CC1C(=O)ON1C(=O)c2ccccc2C1=O.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
The InChIKey is WUFRGFYILAUNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O6/c1-18(2,3)28-17(27)22-13-9-19(20,21)8-12(13)16(26)29-23-14(24)10-6-4-5-7-11(10)15(23)25/h4-7,12-13H,8-9H2,1-3H3,(H,22,27).
What are the key properties of (1,3-dioxoisoindol-2-yl) 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
(1,3-dioxoisoindol-2-yl) 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate has a molecular weight of 410.37 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl) 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate is sourced from PubChem (CID 170335608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).