5-amino-4-[3-[hydroxy(methyl)boranyl]propyl]-2-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid

C13H25BN2O3 — CID 160592018

IUPAC5-amino-4-[3-[hydroxy(methyl)boranyl]propyl]-2-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid
SMILESCB(O)CCCC1C2CN(C)CC2CC1(N)C(=O)O
InChIInChI=1S/C13H25BN2O3/c1-14(19)5-3-4-11-10-8-16(2)7-9(10)6-13(11,15)12(17)18/h9-11,19H,3-8,15H2,1-2H3,(H,17,18)
InChIKeyYYXROZUNPZNDMX-UHFFFAOYSA-N
MW268.17 g/mol
LogP0.36
Rot. Bonds5

About 5-amino-4-[3-[hydroxy(methyl)boranyl]propyl]-2-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid

5-amino-4-[3-[hydroxy(methyl)boranyl]propyl]-2-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid (PubChem CID 160592018) has the molecular formula C13H25BN2O3 and a molecular weight of 268.17 g/mol. Its IUPAC name is 5-amino-4-[3-[hydroxy(methyl)boranyl]propyl]-2-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name5-amino-4-[3-[hydroxy(methyl)boranyl]propyl]-2-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid
PubChem CID160592018
Molecular FormulaC13H25BN2O3
Molecular Weight268.17 g/mol
Exact Mass268.20
IUPAC Name5-amino-4-[3-[hydroxy(methyl)boranyl]propyl]-2-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid
SMILESCB(O)CCCC1C2CN(C)CC2CC1(N)C(=O)O
InChIInChI=1S/C13H25BN2O3/c1-14(19)5-3-4-11-10-8-16(2)7-9(10)6-13(11,15)12(17)18/h9-11,19H,3-8,15H2,1-2H3,(H,17,18)
InChIKeyYYXROZUNPZNDMX-UHFFFAOYSA-N
XLogP0.36
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.17
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[3-[hydroxy(methyl)boranyl]propyl]-2-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid?
The IUPAC name of 5-amino-4-[3-[hydroxy(methyl)boranyl]propyl]-2-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid (CID 160592018) is 5-amino-4-[3-[hydroxy(methyl)boranyl]propyl]-2-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid.
What is the SMILES notation for 5-amino-4-[3-[hydroxy(methyl)boranyl]propyl]-2-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid?
The canonical SMILES for 5-amino-4-[3-[hydroxy(methyl)boranyl]propyl]-2-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid is CB(O)CCCC1C2CN(C)CC2CC1(N)C(=O)O.
What is the InChIKey of 5-amino-4-[3-[hydroxy(methyl)boranyl]propyl]-2-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid?
The InChIKey is YYXROZUNPZNDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BN2O3/c1-14(19)5-3-4-11-10-8-16(2)7-9(10)6-13(11,15)12(17)18/h9-11,19H,3-8,15H2,1-2H3,(H,17,18).
What are the key properties of 5-amino-4-[3-[hydroxy(methyl)boranyl]propyl]-2-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid?
5-amino-4-[3-[hydroxy(methyl)boranyl]propyl]-2-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid has a molecular weight of 268.17 g/mol, XLogP of 0.36, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[3-[hydroxy(methyl)boranyl]propyl]-2-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid is sourced from PubChem (CID 160592018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).