1-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonylamino)cyclobutane-1-carboxylic acid

C16H20N2O3 — CID 81156480

IUPAC1-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonylamino)cyclobutane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCC1)N1CCc2ccccc2CC1
InChIInChI=1S/C16H20N2O3/c19-14(20)16(8-3-9-16)17-15(21)18-10-6-12-4-1-2-5-13(12)7-11-18/h1-2,4-5H,3,6-11H2,(H,17,21)(H,19,20)
InChIKeyCTYXFXBQUIRHPW-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.80
Rot. Bonds2

About 1-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonylamino)cyclobutane-1-carboxylic acid

1-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonylamino)cyclobutane-1-carboxylic acid (PubChem CID 81156480) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonylamino)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonylamino)cyclobutane-1-carboxylic acid
PubChem CID81156480
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name1-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonylamino)cyclobutane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCC1)N1CCc2ccccc2CC1
InChIInChI=1S/C16H20N2O3/c19-14(20)16(8-3-9-16)17-15(21)18-10-6-12-4-1-2-5-13(12)7-11-18/h1-2,4-5H,3,6-11H2,(H,17,21)(H,19,20)
InChIKeyCTYXFXBQUIRHPW-UHFFFAOYSA-N
XLogP1.80
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dihydro-2H-quinoline-1-carbonylamino)cyclopentane-1-carboxylic acid
CID 61184724
1-(piperazine-1-carbonylamino)cyclopentane-1-carboxylic acid
CID 61405040
1-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 106315700
1-[(4-cyclopentylpiperazine-1-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 81155811
1-[(4-aminopiperidine-1-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 61403018
[1-(aminomethyl)cyclobutyl]-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 80599164
1-[(3-pyrrolidin-1-ylpyrrolidine-1-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 81162430
1-(morpholine-4-carbonylamino)cyclopropane-1-carboxylic acid
CID 65451097
1-[(2-ethylmorpholine-4-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 81163145
1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 19375487
1-[(3-carbamoylpiperidine-1-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 81161145
1-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 81162733

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonylamino)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonylamino)cyclobutane-1-carboxylic acid (CID 81156480) is 1-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonylamino)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonylamino)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonylamino)cyclobutane-1-carboxylic acid is O=C(NC1(C(=O)O)CCC1)N1CCc2ccccc2CC1.
What is the InChIKey of 1-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonylamino)cyclobutane-1-carboxylic acid?
The InChIKey is CTYXFXBQUIRHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c19-14(20)16(8-3-9-16)17-15(21)18-10-6-12-4-1-2-5-13(12)7-11-18/h1-2,4-5H,3,6-11H2,(H,17,21)(H,19,20).
What are the key properties of 1-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonylamino)cyclobutane-1-carboxylic acid?
1-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonylamino)cyclobutane-1-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonylamino)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81156480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).