cis-methyl (1R,2S)-2-[(1S)-1-(1,3-dioxoisoindol-2-yl)-2-methoxy-2-oxoethyl]cyclopropane-1-carboxylate

C16H15NO6 — CID 23249081

IUPACcis-methyl (1R,2S)-2-[(1S)-1-(1,3-dioxoisoindol-2-yl)-2-methoxy-2-oxoethyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]([C@H]1C[C@H]1C(=O)OC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H15NO6/c1-22-15(20)11-7-10(11)12(16(21)23-2)17-13(18)8-5-3-4-6-9(8)14(17)19/h3-6,10-12H,7H2,1-2H3/t10-,11+,12-/m0/s1
InChIKeyIOLWJOXHRIDQCB-TUAOUCFPSA-N
MW317.30 g/mol
LogP0.63
Rot. Bonds4

About cis-methyl (1R,2S)-2-[(1S)-1-(1,3-dioxoisoindol-2-yl)-2-methoxy-2-oxoethyl]cyclopropane-1-carboxylate

cis-methyl (1R,2S)-2-[(1S)-1-(1,3-dioxoisoindol-2-yl)-2-methoxy-2-oxoethyl]cyclopropane-1-carboxylate (PubChem CID 23249081) has the molecular formula C16H15NO6 and a molecular weight of 317.30 g/mol. Its IUPAC name is cis-methyl (1R,2S)-2-[(1S)-1-(1,3-dioxoisoindol-2-yl)-2-methoxy-2-oxoethyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2S)-2-[(1S)-1-(1,3-dioxoisoindol-2-yl)-2-methoxy-2-oxoethyl]cyclopropane-1-carboxylate
PubChem CID23249081
Molecular FormulaC16H15NO6
Molecular Weight317.30 g/mol
Exact Mass317.09
IUPAC Namecis-methyl (1R,2S)-2-[(1S)-1-(1,3-dioxoisoindol-2-yl)-2-methoxy-2-oxoethyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]([C@H]1C[C@H]1C(=O)OC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H15NO6/c1-22-15(20)11-7-10(11)12(16(21)23-2)17-13(18)8-5-3-4-6-9(8)14(17)19/h3-6,10-12H,7H2,1-2H3/t10-,11+,12-/m0/s1
InChIKeyIOLWJOXHRIDQCB-TUAOUCFPSA-N
XLogP0.63
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-[1-(1,3-dioxoisoindol-2-yl)-2-methoxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 59575641
cis-methyl (1S,2S)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclopropane-1-carboxylate
CID 1239910
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CID 11096858
2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropanoic acid
CID 154181112
methyl (2S)-2-[(3aS,5R,7aR)-1,3-dioxo-2-phenyl-3a,4,5,7a-tetrahydroisoindol-5-yl]-2-(1,3-dioxoisoindol-2-yl)acetate
CID 102472594
dimethyl (2R,4R)-2-bromo-4-(1,3-dioxoisoindol-2-yl)pentanedioate
CID 7590540
methyl (2S,4S)-4-amino-2-(1,3-dioxoisoindol-2-yl)-3-oxopentanoate
CID 100964209
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoate
CID 11139950
(2S,3S)-2,3-dihydroxybutanedioic acid;trans-methyl (1S,2S)-2-[(S)-amino(phenyl)methyl]cyclopropane-1-carboxylate
CID 11717354
methyl (2S,3S)-4-(tert-butylamino)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-4-oxobutanoate
CID 11067976
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-iodobutanoate
CID 91667087
(2S)-2-cyclopropyl-2-(1,3-dioxoisoindol-2-yl)acetic acid
CID 172878120

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2S)-2-[(1S)-1-(1,3-dioxoisoindol-2-yl)-2-methoxy-2-oxoethyl]cyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2S)-2-[(1S)-1-(1,3-dioxoisoindol-2-yl)-2-methoxy-2-oxoethyl]cyclopropane-1-carboxylate (CID 23249081) is cis-methyl (1R,2S)-2-[(1S)-1-(1,3-dioxoisoindol-2-yl)-2-methoxy-2-oxoethyl]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2S)-2-[(1S)-1-(1,3-dioxoisoindol-2-yl)-2-methoxy-2-oxoethyl]cyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2S)-2-[(1S)-1-(1,3-dioxoisoindol-2-yl)-2-methoxy-2-oxoethyl]cyclopropane-1-carboxylate is COC(=O)[C@H]([C@H]1C[C@H]1C(=O)OC)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of cis-methyl (1R,2S)-2-[(1S)-1-(1,3-dioxoisoindol-2-yl)-2-methoxy-2-oxoethyl]cyclopropane-1-carboxylate?
The InChIKey is IOLWJOXHRIDQCB-TUAOUCFPSA-N. The full InChI is InChI=1S/C16H15NO6/c1-22-15(20)11-7-10(11)12(16(21)23-2)17-13(18)8-5-3-4-6-9(8)14(17)19/h3-6,10-12H,7H2,1-2H3/t10-,11+,12-/m0/s1.
What are the key properties of cis-methyl (1R,2S)-2-[(1S)-1-(1,3-dioxoisoindol-2-yl)-2-methoxy-2-oxoethyl]cyclopropane-1-carboxylate?
cis-methyl (1R,2S)-2-[(1S)-1-(1,3-dioxoisoindol-2-yl)-2-methoxy-2-oxoethyl]cyclopropane-1-carboxylate has a molecular weight of 317.30 g/mol, XLogP of 0.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2S)-2-[(1S)-1-(1,3-dioxoisoindol-2-yl)-2-methoxy-2-oxoethyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 23249081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).