1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)pyrrolidine-2-carboxylic acid

C16H21NO2 — CID 65056165

IUPAC1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C1CCCCc2ccccc21
InChIInChI=1S/C16H21NO2/c18-16(19)15-10-5-11-17(15)14-9-4-2-7-12-6-1-3-8-13(12)14/h1,3,6,8,14-15H,2,4-5,7,9-11H2,(H,18,19)
InChIKeyLQXQKFVAWDPLII-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.00
Rot. Bonds2

About 1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)pyrrolidine-2-carboxylic acid

1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)pyrrolidine-2-carboxylic acid (PubChem CID 65056165) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)pyrrolidine-2-carboxylic acid
PubChem CID65056165
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C1CCCCc2ccccc21
InChIInChI=1S/C16H21NO2/c18-16(19)15-10-5-11-17(15)14-9-4-2-7-12-6-1-3-8-13(12)14/h1,3,6,8,14-15H,2,4-5,7,9-11H2,(H,18,19)
InChIKeyLQXQKFVAWDPLII-UHFFFAOYSA-N
XLogP3.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 134279503
1-(2,3-dihydro-1H-inden-1-yl)pyrrolidine-2-carboxamide
CID 175823470
1-(4-bromo-2,3-dihydro-1H-inden-1-yl)pyrrolidine-2-carboxylic acid
CID 114081164
3-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxylic acid
CID 102786845
1-(1,2,3,4-tetrahydronaphthalen-1-yl)azetidine-3-carboxylic acid
CID 65072102
(3R)-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-3-carboxylic acid
CID 124778185
(2R)-4-anilino-1-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-2-carboxamide
CID 54335655
1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904120
1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)azepane-2-carboxylic acid
CID 113315455
5-oxo-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-3-carboxylic acid
CID 168690355
1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)piperidine-2-carboxylic acid
CID 81131448
2-ethyl-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)pyrrolidine-2-carboxylic acid
CID 83063730

Frequently Asked Questions

What is the IUPAC name of 1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)pyrrolidine-2-carboxylic acid (CID 65056165) is 1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C1CCCCc2ccccc21.
What is the InChIKey of 1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is LQXQKFVAWDPLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c18-16(19)15-10-5-11-17(15)14-9-4-2-7-12-6-1-3-8-13(12)14/h1,3,6,8,14-15H,2,4-5,7,9-11H2,(H,18,19).
What are the key properties of 1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)pyrrolidine-2-carboxylic acid?
1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 259.35 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 65056165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).