1-pyrrolidin-1-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid

C15H20N2O2 — CID 69194422

IUPAC1-pyrrolidin-1-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid
SMILESO=C(O)N1CCCc2ccccc2C1N1CCCC1
InChIInChI=1S/C15H20N2O2/c18-15(19)17-11-5-7-12-6-1-2-8-13(12)14(17)16-9-3-4-10-16/h1-2,6,8,14H,3-5,7,9-11H2,(H,18,19)
InChIKeyLMGXRXBBGGWCBS-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.71
Rot. Bonds1

About 1-pyrrolidin-1-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid

1-pyrrolidin-1-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid (PubChem CID 69194422) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 1-pyrrolidin-1-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid.

Molecular Properties

Compound Name1-pyrrolidin-1-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid
PubChem CID69194422
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name1-pyrrolidin-1-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid
SMILESO=C(O)N1CCCc2ccccc2C1N1CCCC1
InChIInChI=1S/C15H20N2O2/c18-15(19)17-11-5-7-12-6-1-2-8-13(12)14(17)16-9-3-4-10-16/h1-2,6,8,14H,3-5,7,9-11H2,(H,18,19)
InChIKeyLMGXRXBBGGWCBS-UHFFFAOYSA-N
XLogP2.71
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine
CID 122364481
(3R)-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-3-carboxylic acid
CID 124778185
1-(1,2,3,4-tetrahydronaphthalen-1-yl)azetidine-3-carboxylic acid
CID 65072102
1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904120
1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine
CID 141000985
14-methyl-6,7,9,14a-tetrahydro-5H-quinazolino[2,3-a][2]benzazepine
CID 71460293
carbonic acid;1,2,3,4-tetrahydronaphthalene
CID 175229813
tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylic acid
CID 12515647
N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-1-carboxamide
CID 54412767
(1R,2R)-1-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-2-ol
CID 14476580
(2E)-2-[(5S)-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene]acetic acid
CID 6604757
3,4-dihydro-1H-isoquinolin-2-yl(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 134034276

Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid?
The IUPAC name of 1-pyrrolidin-1-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid (CID 69194422) is 1-pyrrolidin-1-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid.
What is the SMILES notation for 1-pyrrolidin-1-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid?
The canonical SMILES for 1-pyrrolidin-1-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid is O=C(O)N1CCCc2ccccc2C1N1CCCC1.
What is the InChIKey of 1-pyrrolidin-1-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid?
The InChIKey is LMGXRXBBGGWCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c18-15(19)17-11-5-7-12-6-1-2-8-13(12)14(17)16-9-3-4-10-16/h1-2,6,8,14H,3-5,7,9-11H2,(H,18,19).
What are the key properties of 1-pyrrolidin-1-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid?
1-pyrrolidin-1-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid has a molecular weight of 260.34 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid is sourced from PubChem (CID 69194422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).