1-(1,3-dihydrobenzo[f]isoindol-2-yl)pyrrolidine-3-carboxylic acid

C17H18N2O2 — CID 139695464

IUPAC1-(1,3-dihydrobenzo[f]isoindol-2-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(N2Cc3cc4ccccc4cc3C2)C1
InChIInChI=1S/C17H18N2O2/c20-17(21)14-5-6-18(9-14)19-10-15-7-12-3-1-2-4-13(12)8-16(15)11-19/h1-4,7-8,14H,5-6,9-11H2,(H,20,21)
InChIKeyYIGVDRMGMNKVPY-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.48
Rot. Bonds2

About 1-(1,3-dihydrobenzo[f]isoindol-2-yl)pyrrolidine-3-carboxylic acid

1-(1,3-dihydrobenzo[f]isoindol-2-yl)pyrrolidine-3-carboxylic acid (PubChem CID 139695464) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-(1,3-dihydrobenzo[f]isoindol-2-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-dihydrobenzo[f]isoindol-2-yl)pyrrolidine-3-carboxylic acid
PubChem CID139695464
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name1-(1,3-dihydrobenzo[f]isoindol-2-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(N2Cc3cc4ccccc4cc3C2)C1
InChIInChI=1S/C17H18N2O2/c20-17(21)14-5-6-18(9-14)19-10-15-7-12-3-1-2-4-13(12)8-16(15)11-19/h1-4,7-8,14H,5-6,9-11H2,(H,20,21)
InChIKeyYIGVDRMGMNKVPY-UHFFFAOYSA-N
XLogP2.48
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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(3R)-1-(naphthalene-1-carbonyl)piperidine-3-carboxylic acid
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(3S)-1-benzoylpyrrolidine-3-carboxylic acid
CID 92614961
(3R)-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-3-carboxylic acid
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1-(2-hydroxyphenyl)piperidine-3-carboxylic acid
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1-[(3-methoxynaphthalen-2-yl)methyl]piperidine-3-carboxylic acid
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1-(1H-benzimidazol-2-yl)pyrrolidine-3-carboxylic acid
CID 120963990
1-(1-naphthalen-2-ylethyl)piperidine-4-carboxylic acid
CID 65054272

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydrobenzo[f]isoindol-2-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1,3-dihydrobenzo[f]isoindol-2-yl)pyrrolidine-3-carboxylic acid (CID 139695464) is 1-(1,3-dihydrobenzo[f]isoindol-2-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1,3-dihydrobenzo[f]isoindol-2-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1,3-dihydrobenzo[f]isoindol-2-yl)pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(N2Cc3cc4ccccc4cc3C2)C1.
What is the InChIKey of 1-(1,3-dihydrobenzo[f]isoindol-2-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is YIGVDRMGMNKVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c20-17(21)14-5-6-18(9-14)19-10-15-7-12-3-1-2-4-13(12)8-16(15)11-19/h1-4,7-8,14H,5-6,9-11H2,(H,20,21).
What are the key properties of 1-(1,3-dihydrobenzo[f]isoindol-2-yl)pyrrolidine-3-carboxylic acid?
1-(1,3-dihydrobenzo[f]isoindol-2-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 282.34 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydrobenzo[f]isoindol-2-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 139695464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).