cis-(1R,3S)-3-(1,3-dioxoisoindol-2-yl)cyclopentane-1-carboxylic acid

C14H13NO4 — CID 54550801

IUPACcis-(1R,3S)-3-(1,3-dioxoisoindol-2-yl)cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](N2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C14H13NO4/c16-12-10-3-1-2-4-11(10)13(17)15(12)9-6-5-8(7-9)14(18)19/h1-4,8-9H,5-7H2,(H,18,19)/t8-,9+/m1/s1
InChIKeyZJTQQPASYMNZBE-BDAKNGLRSA-N
MW259.26 g/mol
LogP1.54
Rot. Bonds2

About cis-(1R,3S)-3-(1,3-dioxoisoindol-2-yl)cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-(1,3-dioxoisoindol-2-yl)cyclopentane-1-carboxylic acid (PubChem CID 54550801) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is cis-(1R,3S)-3-(1,3-dioxoisoindol-2-yl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-(1,3-dioxoisoindol-2-yl)cyclopentane-1-carboxylic acid
PubChem CID54550801
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Namecis-(1R,3S)-3-(1,3-dioxoisoindol-2-yl)cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](N2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C14H13NO4/c16-12-10-3-1-2-4-11(10)13(17)15(12)9-6-5-8(7-9)14(18)19/h1-4,8-9H,5-7H2,(H,18,19)/t8-,9+/m1/s1
InChIKeyZJTQQPASYMNZBE-BDAKNGLRSA-N
XLogP1.54
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-phthaloyl-L-glutamic acid
CID 160453
2-Phthalimidopropionic acid
CID 86884
N-Phthaloyl-DL-phenylalanine
CID 227754
N-Phthaloyl-DL-glutamic acid
CID 92225
Phthalimidoperoxycaproic acid
CID 9860421
4-Phthalimidobutyric acid
CID 18411
1,3-Dihydro-1,3-dioxo-2H-isoindole-2-hexanoic acid
CID 78185
3-Phthalimidopropionic acid
CID 76859
2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-methylbutanoic acid
CID 138417
(2S)-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanoic acid
CID 334207
Pht-Ala-OH
CID 720644
(2S)-3-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanoic acid
CID 1486764

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-(1,3-dioxoisoindol-2-yl)cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-(1,3-dioxoisoindol-2-yl)cyclopentane-1-carboxylic acid (CID 54550801) is cis-(1R,3S)-3-(1,3-dioxoisoindol-2-yl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-(1,3-dioxoisoindol-2-yl)cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-(1,3-dioxoisoindol-2-yl)cyclopentane-1-carboxylic acid is O=C(O)[C@@H]1CC[C@H](N2C(=O)c3ccccc3C2=O)C1.
What is the InChIKey of cis-(1R,3S)-3-(1,3-dioxoisoindol-2-yl)cyclopentane-1-carboxylic acid?
The InChIKey is ZJTQQPASYMNZBE-BDAKNGLRSA-N. The full InChI is InChI=1S/C14H13NO4/c16-12-10-3-1-2-4-11(10)13(17)15(12)9-6-5-8(7-9)14(18)19/h1-4,8-9H,5-7H2,(H,18,19)/t8-,9+/m1/s1.
What are the key properties of cis-(1R,3S)-3-(1,3-dioxoisoindol-2-yl)cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-(1,3-dioxoisoindol-2-yl)cyclopentane-1-carboxylic acid has a molecular weight of 259.26 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-(1,3-dioxoisoindol-2-yl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 54550801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).