3-[(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]cyclobutane-1-carboxylic acid

C17H23NO3 — CID 166267662

IUPAC3-[(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]cyclobutane-1-carboxylic acid
SMILESCOc1cccc2c1CCCC(NC1CC(C(=O)O)C1)C2
InChIInChI=1S/C17H23NO3/c1-21-16-7-2-4-11-8-13(5-3-6-15(11)16)18-14-9-12(10-14)17(19)20/h2,4,7,12-14,18H,3,5-6,8-10H2,1H3,(H,19,20)
InChIKeyJYXKBMSRNCIGCZ-UHFFFAOYSA-N
MW289.37 g/mol
LogP2.40
Rot. Bonds4

About 3-[(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]cyclobutane-1-carboxylic acid

3-[(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]cyclobutane-1-carboxylic acid (PubChem CID 166267662) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is 3-[(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]cyclobutane-1-carboxylic acid
PubChem CID166267662
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name3-[(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]cyclobutane-1-carboxylic acid
SMILESCOc1cccc2c1CCCC(NC1CC(C(=O)O)C1)C2
InChIInChI=1S/C17H23NO3/c1-21-16-7-2-4-11-8-13(5-3-6-15(11)16)18-14-9-12(10-14)17(19)20/h2,4,7,12-14,18H,3,5-6,8-10H2,1H3,(H,19,20)
InChIKeyJYXKBMSRNCIGCZ-UHFFFAOYSA-N
XLogP2.40
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]cyclobutane-1-carboxylic acid with MolForge

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Related Compounds

5-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 12728224
1-[3-(methoxymethyl)cyclobutyl]-3-(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea
CID 154789320
(6R)-1-methoxy-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine
CID 125494595
(6S)-1-methoxy-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine
CID 125494596
(6S)-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine
CID 142640343
ethane;5-methoxy-N-methyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 165394416
N-(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propanamide
CID 67469984
(3R)-N-[(2S)-5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]thiolan-3-amine
CID 125138715
N'-(3,5-dimethoxyphenyl)-N-(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)ethane-1,2-diamine
CID 166382734
methyl (2R)-4-methoxy-2,3-dihydro-1H-indene-2-carboxylate
CID 86315719
methyl 2-(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetate
CID 15237997
(2S)-2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]hexanoic acid
CID 122044708

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]cyclobutane-1-carboxylic acid (CID 166267662) is 3-[(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]cyclobutane-1-carboxylic acid is COc1cccc2c1CCCC(NC1CC(C(=O)O)C1)C2.
What is the InChIKey of 3-[(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]cyclobutane-1-carboxylic acid?
The InChIKey is JYXKBMSRNCIGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-21-16-7-2-4-11-8-13(5-3-6-15(11)16)18-14-9-12(10-14)17(19)20/h2,4,7,12-14,18H,3,5-6,8-10H2,1H3,(H,19,20).
What are the key properties of 3-[(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]cyclobutane-1-carboxylic acid?
3-[(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]cyclobutane-1-carboxylic acid has a molecular weight of 289.37 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 166267662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).