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

C14H13NO4 — CID 1239910

IUPACcis-methyl (1S,2S)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H13NO4/c1-19-14(18)11-6-8(11)7-15-12(16)9-4-2-3-5-10(9)13(15)17/h2-5,8,11H,6-7H2,1H3/t8-,11+/m1/s1
InChIKeyIFIYPHPJWFMYAK-KCJUWKMLSA-N
MW259.26 g/mol
LogP1.09
Rot. Bonds3

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

cis-methyl (1S,2S)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclopropane-1-carboxylate (PubChem CID 1239910) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is cis-methyl (1S,2S)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,2S)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclopropane-1-carboxylate
PubChem CID1239910
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Namecis-methyl (1S,2S)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H13NO4/c1-19-14(18)11-6-8(11)7-15-12(16)9-4-2-3-5-10(9)13(15)17/h2-5,8,11H,6-7H2,1H3/t8-,11+/m1/s1
InChIKeyIFIYPHPJWFMYAK-KCJUWKMLSA-N
XLogP1.09
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]cyclohexane-1-carboxylate
CID 108767526
cis-methyl (1R,2S)-2-[(1S)-1-(1,3-dioxoisoindol-2-yl)-2-methoxy-2-oxoethyl]cyclopropane-1-carboxylate
CID 23249081
methyl 1-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperidine-4-carboxylate
CID 717639
methyl 1,3-dioxo-2-propyl-4H-isoquinoline-4-carboxylate
CID 10400424
2-[(5-methoxypiperidin-3-yl)methyl]isoindole-1,3-dione
CID 68991149
ethane;2-[[2-(4-methylphenyl)cyclopropyl]methyl]isoindole-1,3-dione
CID 142479304
3-O-(1,3-dioxoisoindol-2-yl) 1-O-methyl cyclopentane-1,3-dicarboxylate
CID 162341751
methyl (4R)-3-[2-(1,3-dioxoisoindol-2-yl)acetyl]-1,3-thiazolidine-4-carboxylate
CID 95989117
N-(3,4-dimethylphenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide
CID 108786922
methyl 2-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]acetate
CID 22985467
2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(2-hydroxypropyl)cyclohexane-1-carboxamide
CID 108786916
methyl 2-[2-(2-methoxyphenyl)propyl]cyclopropane-1-carboxylate
CID 83929095

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,2S)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1S,2S)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclopropane-1-carboxylate (CID 1239910) is cis-methyl (1S,2S)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,2S)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,2S)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclopropane-1-carboxylate is COC(=O)[C@H]1C[C@@H]1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of cis-methyl (1S,2S)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclopropane-1-carboxylate?
The InChIKey is IFIYPHPJWFMYAK-KCJUWKMLSA-N. The full InChI is InChI=1S/C14H13NO4/c1-19-14(18)11-6-8(11)7-15-12(16)9-4-2-3-5-10(9)13(15)17/h2-5,8,11H,6-7H2,1H3/t8-,11+/m1/s1.
What are the key properties of cis-methyl (1S,2S)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclopropane-1-carboxylate?
cis-methyl (1S,2S)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclopropane-1-carboxylate has a molecular weight of 259.26 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,2S)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 1239910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).