1-amino-3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)cyclohexane-1-carboxylic acid

C15H27N3O2 — CID 79642318

IUPAC1-amino-3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)cyclohexane-1-carboxylic acid
SMILESNC1(C(=O)O)CCCC(N2CCCN3CCCC3C2)C1
InChIInChI=1S/C15H27N3O2/c16-15(14(19)20)6-1-4-12(10-15)18-9-3-8-17-7-2-5-13(17)11-18/h12-13H,1-11,16H2,(H,19,20)
InChIKeyVHGTVLCWEOSDDT-UHFFFAOYSA-N
MW281.40 g/mol
LogP0.88
Rot. Bonds2

About 1-amino-3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)cyclohexane-1-carboxylic acid

1-amino-3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)cyclohexane-1-carboxylic acid (PubChem CID 79642318) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-amino-3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)cyclohexane-1-carboxylic acid
PubChem CID79642318
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Name1-amino-3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)cyclohexane-1-carboxylic acid
SMILESNC1(C(=O)O)CCCC(N2CCCN3CCCC3C2)C1
InChIInChI=1S/C15H27N3O2/c16-15(14(19)20)6-1-4-12(10-15)18-9-3-8-17-7-2-5-13(17)11-18/h12-13H,1-11,16H2,(H,19,20)
InChIKeyVHGTVLCWEOSDDT-UHFFFAOYSA-N
XLogP0.88
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-amino-3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-amino-3-(4-cyclopropylpiperazin-1-yl)cyclohexane-1-carboxylic acid
CID 79641627
1-amino-3-(4-methylazepan-1-yl)cyclohexane-1-carboxylic acid
CID 79642184
1-amino-3-(4,4-dimethylpiperidin-1-yl)cyclohexane-1-carboxylic acid
CID 79642103
1-amino-3-(4-propan-2-ylazepan-1-yl)cyclohexane-1-carboxylic acid
CID 79642332
1-amino-3-(4-cyclopentylpiperazin-1-yl)cyclopentane-1-carboxylic acid
CID 79650906
1-amino-3-(4-ethylpiperidin-1-yl)cyclohexane-1-carboxylic acid
CID 79641894
1-amino-3-(4-methoxypiperidin-1-yl)cyclohexane-1-carboxylic acid
CID 79637066
1-amino-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)cyclohexane-1-carboxylic acid
CID 79641590
1-amino-3-(3-morpholin-4-ylpyrrolidin-1-yl)cyclohexane-1-carboxamide
CID 79628739
1-amino-3-(4,4-dimethylazepan-1-yl)cyclopentane-1-carboxylic acid
CID 79651230
1-amino-3-(4-butan-2-ylpiperazin-1-yl)cyclohexane-1-carboxylic acid
CID 79642243
1-amino-3-(3-piperidin-1-ylpyrrolidin-1-yl)cyclopentane-1-carboxamide
CID 79651841

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-amino-3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)cyclohexane-1-carboxylic acid (CID 79642318) is 1-amino-3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-amino-3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-amino-3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)cyclohexane-1-carboxylic acid is NC1(C(=O)O)CCCC(N2CCCN3CCCC3C2)C1.
What is the InChIKey of 1-amino-3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)cyclohexane-1-carboxylic acid?
The InChIKey is VHGTVLCWEOSDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2/c16-15(14(19)20)6-1-4-12(10-15)18-9-3-8-17-7-2-5-13(17)11-18/h12-13H,1-11,16H2,(H,19,20).
What are the key properties of 1-amino-3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)cyclohexane-1-carboxylic acid?
1-amino-3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)cyclohexane-1-carboxylic acid has a molecular weight of 281.40 g/mol, XLogP of 0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79642318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).